Index

&ATOMS

Input File Structure | Input File Structure | Input for CP Dynamics | Single Point Calculation | - CP-dynamics with Simulated | Initial State of the | Metadynamics | Shooting from a Saddle | Mean Free Energy Path | Input https for QM/MM | Defining the QM system | Hydrogen Capping: | The TRAJECTORY File | &ATOMS ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Constraints and Restraints | Atomic Basis Set | List of keywords in | Input Parameter Values | Input Parameter Values | Input Parameter Values

&BASIS

Projection on Atomic Orbitals, | &BASIS ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Atomic Basis Set | Atomic Basis Set | Input Parameter Values | Input Parameter Values

&CLASSIC

&CLASSIC ... &END | Pseudopotentials

&CPMD

Input File Structure | Input File Structure | Output File Format | Choosing the Plane Wave | Geometry Optimization | Input for CP Dynamics | CP Dynamics Output | Canonical Orbitals, Unoccupied Orbitals | Dipole Moment, Atomic Charges | Localized Orbitals, Wannier Centers | - CP-dynamics with Simulated | Finite Differences | Preparing the Input | Initial State of the | Electronic spectra | Geometry optimizations and molecular | &RESP section input | Other Keywords | Restricted Open-Shell Calculations | Restricted Open-Shell Calculations | Input https for QM/MM | xyz-Files | Input Sections | Input Sections | Input Sections | Input Sections | Input Sections | Input Sections | &CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

&DFT

Input File Structure | Input for CP Dynamics | Initial State of the | Using Vanderbilt Ultrasoft Pseudopotentials | &DFT ... &END | Alphabetic List of Keywords | Input Parameter Values

&HARDNESS

&HARDNESS ... &END | Alphabetic List of Keywords

&INFO

Input File Structure | Output File Format | &INFO ... &END

&LINRES

&LINRES ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

&PATH

Mean Free Energy Path | &PATH ... &END | Alphabetic List of Keywords

&PIMD

Preparing the Input | &PIMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

&PROP

Dipole Moment, Atomic Charges | Localized Orbitals, Wannier Centers | &PROP ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

&QMMM

Input https for QM/MM | Defining internal Gromos array | Hydrogen Capping: | &QMMM ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

&RESP

&RESP section input | Phonons | Lanczos | &RESP ... &END | Alphabetic List of Keywords

&SYSTEM

Input File Structure | Input File Structure | Output File Format | Input for CP Dynamics | Point Group Symmetry | Initial State of the | Using Vanderbilt Ultrasoft Pseudopotentials | Using Vanderbilt Ultrasoft Pseudopotentials | Restricted Open-Shell Calculations | &SYSTEM ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Input Parameter Values | Input Parameter Values | Input Parameter Values

&TDDFT

Geometry optimizations and molecular | &TDDFT ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

&VDW

&VDW ... &END | Alphabetic List of Keywords | Van der Waals potential

_EAM_

Pseudopotentials

ACM0

&DFT ... &END | Alphabetic List of Keywords

ACM1

&DFT ... &END | Alphabetic List of Keywords

ACM3

&DFT ... &END | Alphabetic List of Keywords

ADD_H

Hydrogen Capping:

ADD_HYDROGEN

&QMMM ... &END | List of keywords in

ADD_H

Pseudopotentials

ALEXANDER MIXING

&CPMD ... &END | Alphabetic List of Keywords

ALLTOALL

&CPMD ... &END | Alphabetic List of Keywords

ALPHA

&PATH ... &END | Alphabetic List of Keywords

AMBER

&QMMM ... &END | List of keywords in | List of keywords in

ANDERSON MIXING

Hints on using the | Other important FEMD parameters | &CPMD ... &END | Alphabetic List of Keywords

ANGSTROM

&SYSTEM ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Constraints and Restraints

ANNEALING

Wavefunction Convergence | &CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

ARRAYSIZES

Defining internal Gromos array | Hydrogen Capping: | &QMMM ... &END | List of keywords in | List of keywords in | Keywords in the Gromos

ATOMIC CHARGES

Using Vanderbilt Ultrasoft Pseudopotentials | &ATOMS ... &END | Alphabetic List of Keywords

AVERAGED POTENTIAL

&PROP ... &END | Alphabetic List of Keywords

SLATER

&BASIS ... &END | Atomic Basis Set

BECKE BETA

&DFT ... &END | Alphabetic List of Keywords

BENCHMARK

&CPMD ... &END | Alphabetic List of Keywords

BERENDSEN

&CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

BFGS

&CPMD ... &END | Alphabetic List of Keywords

BINARY

Pseudopotentials

BLOCKSIZE STATES

Distributed Memory Parallelization using | &CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

BOGOLIUBOV CORRECTION

&CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

BOX TOLERANCE

&QMMM ... &END | List of keywords in

BOX WALLS

&QMMM ... &END | List of keywords in

BROYDEN MIXING

&CPMD ... &END | Alphabetic List of Keywords

CAP_HYDROGEN

&QMMM ... &END | List of keywords in

CAPPING

Hydrogen Capping: | Hydrogen Capping: | &QMMM ... &END | List of keywords in | List of keywords in

CELL

Input File Structure | Execution of QM/MM runs | &SYSTEM ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

CENTER MOLECULE

Cell Size Requirements for | Execution of QM/MM runs | &CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

CENTROID DYNAMICS

Path Integral MD Simulation | &PIMD ... &END | Alphabetic List of Keywords

CG-ANALYTIC

&RESP ... &END | Alphabetic List of Keywords

CG-FACTOR

&RESP ... &END | Alphabetic List of Keywords

CHANGE BONDS

&ATOMS ... &END | Alphabetic List of Keywords

CHARGE

Cell Size Requirements for | &SYSTEM ... &END | Alphabetic List of Keywords

CHARGES

Dipole Moment, Atomic Charges | &PROP ... &END | Alphabetic List of Keywords

CHECK MEMORY

&CPMD ... &END | Alphabetic List of Keywords

CHECK SYMMETRY

&SYSTEM ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

CLASSICAL CELL

&SYSTEM ... &END | Alphabetic List of Keywords

CLASSICAL TEST

&PIMD ... &END | Alphabetic List of Keywords

CLASSTRESS

&CPMD ... &END | Alphabetic List of Keywords

CLUSTER

&SYSTEM ... &END | Alphabetic List of Keywords

CMASS

&CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

COMPRESS

&CPMD ... &END | Alphabetic List of Keywords

CONDUCTIVITY

&PROP ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

CONFINEMENT POTENTIAL

&ATOMS ... &END | Alphabetic List of Keywords

CONJUGATE GRADIENTS

&CPMD ... &END | Alphabetic List of Keywords

CONSTANT CUTOFF

&SYSTEM ... &END | Alphabetic List of Keywords | Explanation of Warnings and

CONSTRAINTS

&ATOMS ... &END | Alphabetic List of Keywords | Constraints and Restraints

CONVERGENCE

Input File Structure | Geometry Optimization | Wavefunction Convergence | &CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

CONVERGENCE

&CPMD ... &END | Alphabetic List of Keywords

CONVERGENCE

&LINRES ... &END | Alphabetic List of Keywords

CONVERGENCE

&RESP ... &END | Alphabetic List of Keywords

COORDINATES

Hydrogen Capping: | Hydrogen Capping: | &QMMM ... &END | List of keywords in | Keywords in the Gromos

CORE SPECTRA

&PROP ... &END | Alphabetic List of Keywords

COUPLINGS

Restricted Open-Shell Calculations | &SYSTEM ... &END | Alphabetic List of Keywords

COUPLINGS LINRES

&SYSTEM ... &END | Alphabetic List of Keywords

COUPLINGS NSURF

&SYSTEM ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

CUBECENTER

&PROP ... &END | Alphabetic List of Keywords

CUBEFILE

&PROP ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Input Parameter Values | Input Parameter Values

CUTOFF

Input File Structure | Converged Wavefunction | Pseudopotentials and Plane Wave | Execution of QM/MM runs | &SYSTEM ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

DAMPING

Wavefunction Convergence | &CPMD ... &END | Alphabetic List of Keywords

DAVIDSON DIAGONALIZATION

Canonical Orbitals, Unoccupied Orbitals | - Davidson Diagonalization: | &CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

DAVIDSON PARAMETER

&CPMD ... &END | Alphabetic List of Keywords

DAVIDSON PARAMETER

&TDDFT ... &END | Alphabetic List of Keywords

DAVIDSON RDIIS

&TDDFT ... &END | Alphabetic List of Keywords

DEBROGLIE

&PIMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

DEBUG CODE

&CPMD ... &END | Alphabetic List of Keywords

DEBUG FILEOPEN

&CPMD ... &END | Alphabetic List of Keywords

DEBUG FORCES

&CPMD ... &END | Alphabetic List of Keywords

DEBUG IO

&CPMD ... &END | Alphabetic List of Keywords

DEBUG MEMORY

&CPMD ... &END | Alphabetic List of Keywords

DEBUG NOACC

&CPMD ... &END | Alphabetic List of Keywords

DENSITY CUTOFF

Relation between Plane Wave | Using Vanderbilt Ultrasoft Pseudopotentials | &SYSTEM ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

DIAGONAL

&HARDNESS ... &END | Alphabetic List of Keywords

DIAGONALIZER

&TDDFT ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

DIFF FORMULA

&LINRES ... &END | Alphabetic List of Keywords

DIIS MIXING

&CPMD ... &END | Alphabetic List of Keywords

DIIS MIXING

Alphabetic List of Keywords

DIPOLE DYNAMICS

Fourier | &CPMD ... &END | Alphabetic List of Keywords

DIPOLE MOMENT

Dipole Moment, Atomic Charges | &PROP ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

DISCARD

Phonons | Lanczos | &RESP ... &END | Alphabetic List of Keywords

DISTRIBUTE FNL

&CPMD ... &END | Alphabetic List of Keywords

DISTRIBUTED LINALG

Optimizing CPMD | &CPMD ... &END | Alphabetic List of Keywords

DUAL

Relation between Plane Wave | Using Vanderbilt Ultrasoft Pseudopotentials | &SYSTEM ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

DUMMY ATOMS

&ATOMS ... &END | Alphabetic List of Keywords

EIGENSYSTEM

&RESP section input | &RESP ... &END | Alphabetic List of Keywords

ELECTRON TEMPERATURE

Hints on using the | &CPMD ... &END | Alphabetic List of Keywords

ELECTRONIC SPECTRA

Electronic spectra | What type of QM/MM | &CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

ELECTROSTATIC COUPLING

&QMMM ... &END | List of keywords in | List of keywords in | List of keywords in | List of keywords in | List of keywords in | List of keywords in

ELECTROSTATIC POTENTIAL

Electron Density, Electrostatic Potential, | &CPMD ... &END | Alphabetic List of Keywords

ELF

Electron Density, Electrostatic Potential, | &CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

EMASS

Input for CP Dynamics | &CPMD ... &END | Alphabetic List of Keywords

ENERGY PROFILE

&SYSTEM ... &END | Alphabetic List of Keywords

ENERGYBANDS

&CPMD ... &END | Alphabetic List of Keywords

EPR

&RESP section input | &RESP ... &END | Alphabetic List of Keywords

ESPWEIGHT

&QMMM ... &END | List of keywords in

EXCHANGE CORRELATION TABLE

&DFT ... &END | Alphabetic List of Keywords

EXCITED DIPOLE

&PROP ... &END | Alphabetic List of Keywords

EXCLUSION

Hydrogen Capping: | Hydrogen Capping: | &QMMM ... &END | List of keywords in

EXTERNAL FIELD

&SYSTEM ... &END | Alphabetic List of Keywords

EXTERNAL POTENTIAL

&CPMD ... &END | Alphabetic List of Keywords

EXTRAPOLATE WFN

&CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

FACMASS

&PIMD ... &END | Alphabetic List of Keywords

FACTOR

&PATH ... &END | Alphabetic List of Keywords

FFTPARM FILE

&CPMD ... &END | Alphabetic List of Keywords

FILE FUSION

&CPMD ... &END | Alphabetic List of Keywords

FILEPATH

Serial Execution and General | Mean Free Energy Path | &CPMD ... &END | Alphabetic List of Keywords | Output File Reference

FINITE DIFFERENCES

&CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

FIXRHO UPWFN

&CPMD ... &END | Alphabetic List of Keywords

FLEXIBLE WATER

&QMMM ... &END | List of keywords in | Keywords in the Gromos

FORCE FIELD

&CLASSIC ... &END | Alphabetic List of Keywords

FORCE STATE

&TDDFT ... &END | Alphabetic List of Keywords

FORMATTED

Pseudopotentials

FRAC

Pseudopotentials

FREE ENERGY FUNCTIONAL

- Lanczos Diagonalization: | - Davidson Diagonalization: | Hints on using the | &CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

FREEZE QUANTUM

&CLASSIC ... &END | Alphabetic List of Keywords

FUKUI

&RESP section input | &RESP ... &END | Alphabetic List of Keywords

FULL TRAJECTORY

&CLASSIC ... &END | Alphabetic List of Keywords

FUNCTIONAL

Input File Structure | &DFT ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

GAUGE

&LINRES ... &END | Alphabetic List of Keywords

GAUSS-HERMITE

Single Point Calculation | Pseudopotentials

GAUSSIAN

&BASIS ... &END | Atomic Basis Set | Atomic Basis Set

GC-CUTOFF

Using Vanderbilt Ultrasoft Pseudopotentials | &DFT ... &END | Alphabetic List of Keywords

GDIIS

&CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

GENERATE COORDINATES

&ATOMS ... &END | Alphabetic List of Keywords

GENERATE REPLICAS

Initial State of the | &PIMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

GRADIENT CORRECTION

&DFT ... &END | Alphabetic List of Keywords

GROMOS

&QMMM ... &END | List of keywords in | List of keywords in

GSHELL

&CPMD ... &END | Alphabetic List of Keywords

HAMILTONIAN CUTOFF

&CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

HAMILTONIAN CUTOFF

&RESP ... &END | Alphabetic List of Keywords

HARDNESS

&RESP section input | &RESP ... &END | Alphabetic List of Keywords

HARMONIC REFERENCE SYSTEM

&CPMD ... &END | Alphabetic List of Keywords

HARTREE

&DFT ... &END | Alphabetic List of Keywords

HARTREE-FOCK

&DFT ... &END | Alphabetic List of Keywords

HESSCORE

&CPMD ... &END | Alphabetic List of Keywords

HESSIAN

Geometry Optimization | &CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

HFX CUTOFF

&SYSTEM ... &END | Alphabetic List of Keywords

HIRSHFELD

&QMMM ... &END | List of keywords in

HTHRS

&LINRES ... &END | Alphabetic List of Keywords

IMPLICIT NEWTON RAPHSON

&CPMD ... &END | Alphabetic List of Keywords

INITIALIZATION

Initial State of the | &PIMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

INITIALIZE WAVEFUNCTION

Using Vanderbilt Ultrasoft Pseudopotentials | &CPMD ... &END | Alphabetic List of Keywords

INPUT

Hydrogen Capping: | Hydrogen Capping: | &QMMM ... &END | List of keywords in | List of keywords in

INTERACTION

&RESP section input | &RESP ... &END | Alphabetic List of Keywords

INTERFACE

Execution of QM/MM runs | &CPMD ... &END | Alphabetic List of Keywords

INTFILE

&CPMD ... &END | Alphabetic List of Keywords

ISOLATED MOLECULE

Input for CP Dynamics | CP Dynamics Output | Cell Size Requirements for | &CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

ISOTOPE

&ATOMS ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

ISOTROPIC CELL

&SYSTEM ... &END | Alphabetic List of Keywords

KEEPREALSPACE

&RESP ... &END | Alphabetic List of Keywords

KLEINMAN-BYLANDER

Single Point Calculation | Pseudopotentials

KOHN-SHAM ENERGIES

Canonical Orbitals, Unoccupied Orbitals | - Lanczos Diagonalization: | Kohn-Sham energies | What type of QM/MM | &CPMD ... &END | Alphabetic List of Keywords

KPERT

&RESP section input | KPERT: kdp k-point calculations | &RESP ... &END | Alphabetic List of Keywords

KPOINTS

&SYSTEM ... &END | Alphabetic List of Keywords

LANCZOS

&RESP section input | Lanczos | Lanczos | Lanczos | &RESP ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

LANCZOS DIAGONALIZATION

- Lanczos Diagonalization: | &CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

LANCZOS DIAGONALIZATION

&CPMD ... &END | Alphabetic List of Keywords

LANCZOS PARAMETER

Hints on using the | &CPMD ... &END | Alphabetic List of Keywords

LBFGS

What type of QM/MM | &CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Constraints and Restraints

LDA CORRELATION

&DFT ... &END | Alphabetic List of Keywords

LDOS

&PROP ... &END | Alphabetic List of Keywords

LINEAR RESPONSE

&RESP section input | What type of QM/MM | &CPMD ... &END | Alphabetic List of Keywords | File Formats and Interpretation

LMAX

Pseudopotentials

LOC

Pseudopotentials

LOCAL DIPOLE

&PROP ... &END | Alphabetic List of Keywords

LOCAL SPIN DENSITY

&CPMD ... &END | Alphabetic List of Keywords

LOCALIZATION

&TDDFT ... &END | Alphabetic List of Keywords

LOCALIZE

&PROP ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

LOCALIZE

&HARDNESS ... &END | Alphabetic List of Keywords

LSE

Restricted Open-Shell Calculations | What type of QM/MM | &SYSTEM ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

LOW SPIN EXCITATION LSETS

&SYSTEM ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

LR KERNEL

&DFT ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

LR-TDDFT

&TDDFT ... &END | Alphabetic List of Keywords

LSD

What type of QM/MM | &CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

LSE PARAMETERS

Restricted Open-Shell Calculations | &SYSTEM ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

MAXCPUTIME

&CPMD ... &END | Alphabetic List of Keywords

MAXITER

&CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

MAXNN

&QMMM ... &END | List of keywords in

MAXSTEP

Input for CP Dynamics | CP Dynamics Output | &CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

MAXSTEP

&LINRES ... &END | Alphabetic List of Keywords

MEMORY

Optimizing CPMD | &CPMD ... &END | Alphabetic List of Keywords

MESH

&SYSTEM ... &END | Alphabetic List of Keywords

METADYNAMICS

Metadynamics | &ATOMS ... &END | Alphabetic List of Keywords

MIRROR

&CPMD ... &END | Alphabetic List of Keywords

MIXDIIS

&CPMD ... &END | Alphabetic List of Keywords

MIXSD

&CPMD ... &END | Alphabetic List of Keywords

MODIFIED GOEDECKER

Restricted Open-Shell Calculations | &CPMD ... &END | Alphabetic List of Keywords

MOLECULAR DYNAMICS

Input for CP Dynamics | Preparing the Input | Geometry optimizations and molecular | Starting a QM/MM run | Starting a QM/MM run | What type of QM/MM | &CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

MOLECULAR STATES

&TDDFT ... &END | Alphabetic List of Keywords

MONKHORST-PACK

Other important FEMD parameters | Other important FEMD parameters | Alphabetic List of Keywords

MOVERHO

&CPMD ... &END | Alphabetic List of Keywords

MOVIE

The MOVIE File | &CPMD ... &END | Alphabetic List of Keywords | List of keywords in

MOVIE TYPE

&ATOMS ... &END | Alphabetic List of Keywords

MULTIPLICITY

&SYSTEM ... &END | Alphabetic List of Keywords

n-CENTER CUTOFF

&PROP ... &END | Alphabetic List of Keywords

NEQUI

&PATH ... &END | Alphabetic List of Keywords

NEWCODE

&DFT ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

NLCC

Pseudopotentials

NLOOP

&PATH ... &END | Alphabetic List of Keywords

NMR

&RESP section input | &RESP ... &END | Alphabetic List of Keywords

NOGEOCHECK

&CPMD ... &END | Alphabetic List of Keywords

NONORTHOGONAL ORBITALS

&CPMD ... &END | Alphabetic List of Keywords

NOOPT

&RESP ... &END | Alphabetic List of Keywords

NOPRINT ORBITALS

&PROP ... &END | Alphabetic List of Keywords

NORMAL MODES

Path Integral MD Simulation | Path Integral MD Simulation | &PIMD ... &END | Alphabetic List of Keywords

NOSE

&CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

NOSE PARAMETERS

&CPMD ... &END | Alphabetic List of Keywords

NOSPLIT

&QMMM ... &END | List of keywords in | List of keywords in

NPREVIOUS

&PATH ... &END | Alphabetic List of Keywords

NSUP

&SYSTEM ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

OACP

&RESP section input | &RESP ... &END | Alphabetic List of Keywords

OCCUPATION

&SYSTEM ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

ODIIS

Output File Format | - Default Settings: | Execution of QM/MM runs | Execution of QM/MM runs | &CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

OLDCODE

&DFT ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

OPTIMIZE GEOMETRY

Geometry Optimization | Geometry optimizations and molecular | What type of QM/MM | &CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Constraints and Restraints

OPTIMIZE SLATER EXPONENTS

&PROP ... &END | Alphabetic List of Keywords

OPTIMIZE WAVEFUNCTION

Input File Structure | Geometry Optimization | Preparing the Input | What type of QM/MM | &CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

OPTIMIZER

&LINRES ... &END | Alphabetic List of Keywords

ORBITAL HARDNESS

Input Sections | &CPMD ... &END | Alphabetic List of Keywords

ORBITALS

&HARDNESS ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

ORTHOGONALIZATION

&CPMD ... &END | Alphabetic List of Keywords

OUTPUT

&PIMD ... &END | &PATH ... &END | Alphabetic List of Keywords

OUTPUT

Alphabetic List of Keywords

PARRINELLO-RAHMAN

&CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

PATH INTEGRAL

What type of QM/MM | Input Sections | &CPMD ... &END | Alphabetic List of Keywords

PATH MINIMIZATION

Mean Free Energy Path | Input Sections | &CPMD ... &END | Alphabetic List of Keywords

PATH SAMPLING

&CPMD ... &END | Alphabetic List of Keywords

PCG

- Preconditioned Conjugate Gradient: | Execution of QM/MM runs | &CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

PCG PARAMETER

&TDDFT ... &END | Alphabetic List of Keywords

PHONON

Generic Linear Response Kernel | &RESP section input | Phonons | Lanczos | Lanczos | Lanczos | &RESP ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

POINT GROUP

Point Group Symmetry | Other important FEMD parameters | &SYSTEM ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

POISSON SOLVER

Single Point Calculation | Choosing Supercell Dimensions and | &SYSTEM ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

POLAK

&RESP ... &END | Alphabetic List of Keywords

POLARISABILITY

&PROP ... &END | Alphabetic List of Keywords

POLYMER

Cell Size Requirements for | Cell Size Requirements for | Cell Size Requirements for | Cell Size Requirements for | Cell Size Requirements for | &SYSTEM ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

POPULATION ANALYSIS

&PROP ... &END | Alphabetic List of Keywords

PRESSURE

&SYSTEM ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

PRFO

&CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

PRFO NSVIB

&CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

PRFO

&CPMD ... &END | Alphabetic List of Keywords

PRINT

Choosing the Plane Wave | &CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

PRINT COORDINATES

&CLASSIC ... &END | Alphabetic List of Keywords

PRINT ENERGY

&CPMD ... &END | Alphabetic List of Keywords | File Formats and Interpretation

PRINT FF

&CLASSIC ... &END | Alphabetic List of Keywords

PRINT LEVEL

&PIMD ... &END | &PATH ... &END | Alphabetic List of Keywords

PRINT LEVEL

Alphabetic List of Keywords

PROCESSOR GROUPS

&PIMD ... &END | &PATH ... &END | Alphabetic List of Keywords

PROCESSOR GROUPS

Alphabetic List of Keywords

PROJECT

&CPMD ... &END | Alphabetic List of Keywords

PROJECT WAVEFUNCTION

&PROP ... &END | Alphabetic List of Keywords

PROPERTIES

Dipole Moment, Atomic Charges | What type of QM/MM | Input Sections | &CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Input Parameter Values

PROPERTY

&TDDFT ... &END | Alphabetic List of Keywords

PSEUDO AO

&BASIS ... &END | Atomic Basis Set | Atomic Basis Set

QMMM

Input https for QM/MM | What type of QM/MM | Input Sections | &CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

QS_LIMIT

&LINRES ... &END | Alphabetic List of Keywords

QUENCH

Converged Wavefunction | Some special cases | Some special cases | Starting a QM/MM run | &CPMD ... &END | Alphabetic List of Keywords

RAGGIO

Pseudopotentials

RAMAN

&RESP section input | &RESP ... &END | Alphabetic List of Keywords | File Formats and Interpretation

RANDOMIZE

&CPMD ... &END | Alphabetic List of Keywords

RANDOMIZE

&TDDFT ... &END | Alphabetic List of Keywords

RATTLE

&CPMD ... &END | Alphabetic List of Keywords

RCUT_ESP

&QMMM ... &END | List of keywords in | List of keywords in | List of keywords in

RCUT_MIX

&QMMM ... &END | List of keywords in | List of keywords in | List of keywords in | List of keywords in | List of keywords in

RCUT_NN

&QMMM ... &END | List of keywords in | List of keywords in | List of keywords in | List of keywords in | List of keywords in

READ REPLICAS

Initial State of the | &PIMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

REAL SPACE WFN KEEP

Optimizing CPMD | &CPMD ... &END | Alphabetic List of Keywords

REFATOM

&HARDNESS ... &END | Alphabetic List of Keywords

REFERENCE CELL

&SYSTEM ... &END | Alphabetic List of Keywords

REFUNCT

&DFT ... &END | Alphabetic List of Keywords

REORDER

&TDDFT ... &END | Alphabetic List of Keywords

REORDER LOCAL

&TDDFT ... &END | Alphabetic List of Keywords

REPLICA NUMBER

&PATH ... &END | Alphabetic List of Keywords

RESCALE OLD VELOCITIES

&CPMD ... &END | Alphabetic List of Keywords

RESTART

Other Output Files | CP Dynamics Output | Electron Density, Electrostatic Potential, | Initial State of the | General information | General information | General information | Molecular dynamics | Some special cases | &CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Input Parameter Values

RESTART TRAJECTORY

&QMMM ... &END | List of keywords in

RESTFILE

General information | General information | &CPMD ... &END | Alphabetic List of Keywords | Input Parameter Values

REVERSE VELOCITIES

&CPMD ... &END | Alphabetic List of Keywords

RFO ORDER=nsorder

&CPMD ... &END | Alphabetic List of Keywords

RHOOUT

Electron Density, Electrostatic Potential, | Canonical Orbitals, Unoccupied Orbitals | Canonical Orbitals, Unoccupied Orbitals | &CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Input Parameter Values

ROKS

Restricted Open-Shell Calculations | &CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

ROTATION PARAMETER

&TDDFT ... &END | Alphabetic List of Keywords

SAMPLE INTERACTING

&QMMM ... &END | List of keywords in

SCALE

&SYSTEM ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

SCALED MASSES

&CPMD ... &END | Alphabetic List of Keywords

SHIFT POTENTIAL

&CPMD ... &END | Alphabetic List of Keywords

SHOCK VELOCITY

&SYSTEM ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

SKIP

Pseudopotentials

SLATER

&DFT ... &END | Alphabetic List of Keywords

SMOOTH

&DFT ... &END | Alphabetic List of Keywords

SPLINE

Wavefunction Convergence | &CPMD ... &END | Alphabetic List of Keywords | Explanation of Warnings and

SPLIT

&QMMM ... &END | List of keywords in | List of keywords in

SSIC

&CPMD ... &END | Alphabetic List of Keywords

STAGING

Path Integral MD Simulation | &PIMD ... &END | Alphabetic List of Keywords

STATES

Distributed Memory Parallelization using | Distributed Memory Parallelization using | Hints on using the | Other important FEMD parameters | Other important FEMD parameters | &SYSTEM ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

STATES

&TDDFT ... &END | Alphabetic List of Keywords

STEEPEST DESCENT

&CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

STEPLENGTH

&LINRES ... &END | Alphabetic List of Keywords

STORE

Analyzing the Output | General information | &CPMD ... &END | Alphabetic List of Keywords | Input Parameter Values

STRESS TENSOR

&CPMD ... &END | Alphabetic List of Keywords

STRESS TENSOR

&SYSTEM ... &END | Alphabetic List of Keywords

STRUCTURE

&CPMD ... &END | Alphabetic List of Keywords

SUBTRACT

Choosing Supercell Dimensions and | &CPMD ... &END | Alphabetic List of Keywords | List of keywords in

SURFACE

Cell Size Requirements for | Cell Size Requirements for | Cell Size Requirements for | Cell Size Requirements for | &SYSTEM ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

SURFACE HOPPING

&CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

SYMMETRIZE COORDINATES

&SYSTEM ... &END | Alphabetic List of Keywords

SYMMETRY

Input File Structure | Single Point Calculation | Cell Size Requirements for | Cell Size Requirements for | &RESP section input | What type of QM/MM | &SYSTEM ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

TAMM-DANCOFF

&TDDFT ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

TASKGROUPS

Optimizing CPMD | Distributed Memory Parallelization using | &CPMD ... &END | Alphabetic List of Keywords

TD_METHOD_A

&TDDFT ... &END | Alphabetic List of Keywords

TDDFT

Some special cases | &CPMD ... &END | Alphabetic List of Keywords

TEMPCONTROL

&CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

TEMPERATURE

Input for CP Dynamics | &CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Alphabetic List of Keywords

TESR

&SYSTEM ... &END | Alphabetic List of Keywords

THAUTO

&LINRES ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

TIGHTPREC

&RESP ... &END | Alphabetic List of Keywords

TIMESTEP

CP Dynamics Output | &CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

TIMESTEP ELECTRONS

- Preconditioned Conjugate Gradient: | &CPMD ... &END | Alphabetic List of Keywords

TIMESTEP IONS

&CPMD ... &END | Alphabetic List of Keywords

TIMINGS

&QMMM ... &END | List of keywords in

TOPOLOGY

Hydrogen Capping: | Hydrogen Capping: | &QMMM ... &END | List of keywords in | List of keywords in | List of keywords in

TRAJECTORY

Input for CP Dynamics | Other Keywords | The TRAJECTORY File | &CPMD ... &END | Alphabetic List of Keywords

TRANSITION MOMENT

&PROP ... &END | Alphabetic List of Keywords

TROTTER DIMENSION

Initial State of the | Analyzing the Output | &PIMD ... &END | Alphabetic List of Keywords

TROTTER FACTOR

&CPMD ... &END | Alphabetic List of Keywords

TROTTER FACTORIZATION OFF

&CPMD ... &END | Alphabetic List of Keywords

[TSDE, TSDP, TSDC]

Alphabetic List of Keywords

UPDATE LIST

&QMMM ... &END | List of keywords in | List of keywords in

VDW CORRECTION

Input Sections | &CPMD ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

VDW PARAMETERS

&VDW ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords | Van der Waals potential

VDW-CELL

&VDW ... &END | Alphabetic List of Keywords

VDW-CUTOFF

&VDW ... &END | Alphabetic List of Keywords

VELOCITIES

&ATOMS ... &END | Alphabetic List of Keywords

VERBOSE

&QMMM ... &END | List of keywords in

VIBRATIONAL ANALYSIS

Finite Differences | Choosing Time Step and | Some special cases | Phonons | Phonons | Phonons | What type of QM/MM | &CPMD ... &END | Alphabetic List of Keywords | File Formats and Interpretation

WANNIER DOS

&CPMD ... &END | Alphabetic List of Keywords

WANNIER MOLECULAR

&CPMD ... &END | Alphabetic List of Keywords

WANNIER OPTIMIZATION

&CPMD ... &END | Alphabetic List of Keywords

WANNIER PARAMETER

&CPMD ... &END | Alphabetic List of Keywords

WANNIER REFERENCE

Localized Orbitals, Wannier Centers | xyz-Files | &CPMD ... &END | Alphabetic List of Keywords

WANNIER SCREENING

&DFT ... &END | Alphabetic List of Keywords

WANNIER SERIAL

&CPMD ... &END | Alphabetic List of Keywords

WANNIER TYPE

&CPMD ... &END | Alphabetic List of Keywords

WANNIER WFNOUT

Localized Orbitals, Wannier Centers | &CPMD ... &END | Alphabetic List of Keywords | Explanation of Warnings and

WRITE LOCALTEMP

&QMMM ... &END | List of keywords in

XC_ANALYTIC

&LINRES ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

XC_DD_ANALYTIC

&LINRES ... &END | Alphabetic List of Keywords

XC_EPS

&LINRES ... &END | Alphabetic List of Keywords

ZDIIS

&LINRES ... &END | Alphabetic List of Keywords | Alphabetic List of Keywords

ZFLEXIBLE CELL

&SYSTEM ... &END | Alphabetic List of Keywords