Version 3.11

Many improvements, cleanups, bug fixes and some new features have been added since the last public version of the code. New functionalities include:

• Calculation of electric field gradient tensor along MD trajectory
• EPR calculations
• Efficient wavefunction extrapolation for BOMD
• Distance screening for HFX calculation and hybrid funcional for PBC
• Interaction perturbation method
• Molecular states in TDDFT calculations
• Analytic second derivatives of GC XC functionals [67]
• Born Charge tensor during FD vibrational analysis
• Gromacs QM/MM interface [93]
• Distributed linear algebra

New code porting include:

• IBM Blue Gene/L [119]
• Cray XT3
• Windows NT/XT using gnu gfortran

Performance tunings include:

• FFTW interface [119]
• 16 Byte memory alignment [119]
• Extension of Taskgroup implementation, Cartesian Taskgroups [119]
• Parallel distributed linear algebra [119]
• Alltoall communication in single/double precision
• Special parallel OPEIGR
• Improved OpenMP support [118]
• Improved metadynamics