[CPMD-list] TD_METHOD_A SAOP again

[enrico.tapavicza at epfl.ch]

Dear Mailinglist,

I am using TD_METHOD_A SAOP in
a.) molecular dynamics
b.) singlepoint electronic spectra calculation.
I do not get the same excitation energies if I use b.) for the geometries
generated by a.).
Furthermore the excitation energies using a.) are very spiky, but
ground state energies agree in both cases:
E_0 (b)     S1 (b)     E_0 (a)     S1 (a)
-29.659240   6.854   -29.659240   7.87223
-29.659088   6.852   -29.659088   7.99978
-29.658837   6.847   -29.658837   7.38811
-29.658487   6.842   -29.658487   7.89238
-29.658030   6.837   -29.658030   7.98116
-29.657460   6.831   -29.657460   8.41112
-29.656775   6.824   -29.656775   6.81186
-29.655968   6.817   -29.655968   8.39118
-29.655039   6.810   -29.655039   7.88497
-29.653972   6.801   -29.653972   7.79770
What is the problem and how can it be fixed?

Thanks for help!
Enrico

Here is input for a.):
&CPMD
  MOLECULAR DYNAMICS BO
  TDDFT
  RESTART WAVEFUNCTION COORDINATES LINRES LATEST GEOFILE
  TIMESTEP
  10
  TEMPERATURE
  300
  MAXSTEP
  10
  CONVERGENCE ORBITALS
  1.E-6
  TRAJECTORY XYZ
&END

&TDDFT
  TAMM-DANCOFF
  STATES SINGLET
  6
  FORCE STATE
  1
  DAVIDSON RDIIS
  20 3 1.D-9
  DAVIDSON PARAMETER
  2000 1.D-7 50
  TD_METHOD_A SAOP
&END

&LINRES
 CONVERGENCE
 1.D-5
 MAXSTEP
 1000
 HTHRS
 1.0
 DIFF FORMULA
 4
 oPTIMIZER PCG
 tHAUTO
 1.D-1 1.D-3
&END

&DFT
  NEWCODE
  FUNCTIONAL PBE
&END

&SYSTEM
  ANGSTROM
  SYMMETRY
  0
  POISSON TUCKERMAN
  CELL ABSOLUTE
  9.0 9.0 9.0 0 0 0
  CUTOFF
  70.0
&END
&ATOMS
*C_MT_PBE KLEINMAN-BYLANDER
   LMAX=P
   2
        4.264730590306      5.000000355901      5.418154071495
        5.735269561836      5.000000277565      5.418153972768
*O_MT_PBE KLEINMAN-BYLANDER
   LMAX=P
   1
        4.999999604830      4.999992782686      4.173841430278
*H_MT_PBE KLEINMAN-BYLANDER
   LMAX=S
   4
        3.723365639105      5.928941831162      5.633801690656
        6.276638331045      4.071061532101      5.633796460623
        3.723362039879      4.071061615679      5.633796577089
        6.276634232991      5.928941604892      5.633802270584
&END

Here is input for b.):
&CPMD
  ELECTRONIC SPECTRA
  rESTART WAVEFUNCTION COORDINATES LATEST
  CONVERGENCE ORBITALS
  1.E-6
  CENTER MOLECULE
&END

&TDDFT
  TAMM-DANCOFF
  STATES SINGLET
  6
  DAVIDSON RDIIS
  20 3 1.D-9
  DAVIDSON PARAMETER
  2000 1.D-6 50
  TD_METHOD_A SAOP
&END

&LINRES
 CONVERGENCE
 1.D-5
 MAXSTEP
 1000
 HTHRS
 1.0
 DIFF FORMULA
 4
 oPTIMIZER PCG
 tHAUTO
 1.D-1 1.D-3
&END

&DFT
  NEWCODE
  FUNCTIONAL PBE
&END

&SYSTEM
  ANGSTROM
  SYMMETRY
  0
  POISSON TUCKERMAN
  CELL ABSOLUTE
  9.0 9.0 9.0 0 0 0
  CUTOFF
  70.0
&END


&ATOMS
*C_MT_PBE KLEINMAN-BYLANDER
   LMAX=P
   2
        4.264730590306      5.000000355901      5.418154071495
        5.735269561836      5.000000277565      5.418153972768
*O_MT_PBE KLEINMAN-BYLANDER
   LMAX=P
   1
        4.999999604830      4.999992782686      4.173841430278
*H_MT_PBE KLEINMAN-BYLANDER
   LMAX=S
   4
        3.723365639105      5.928941831162      5.633801690656
        6.276638331045      4.071061532101      5.633796460623
        3.723362039879      4.071061615679      5.633796577089
        6.276634232991      5.928941604892      5.633802270584
&END


=============================================================
Enrico Tapavicza
Laboratory of Computational
Chemistry and Biochemistry
BCH 4118 EPF Lausanne
CH-1015 Lausanne
Tel:++41-(0)21-693-0326
Mobil:++41-(0)76-2063421
Fax: ++41-(0)21-693-0320
Email: enrico.tapavicza[at]epfl.ch
=============================================================