-
MOLPRO is a
software package used for
accurate ab
initio quantum chemistry calculations. It is
developed by
Peter Knowles at
Cardiff University and Hans-Joachim...
- CPMD
CRUNCH CRYSTAL Firefly GAMESS (UK)
GAMESS (US)
Gaussian Jaguar MOLCAS MOLPRO ONETEP OpenAtom ORCA
PLATO PQS Q-Chem
Quantemol Scigress Spartan TeraChem...
- CPMD
CRUNCH CRYSTAL Firefly GAMESS (UK)
GAMESS (US)
Gaussian Jaguar MOLCAS MOLPRO ONETEP OpenAtom ORCA
PLATO PQS Q-Chem
Quantemol Scigress Spartan TeraChem...
- CPMD
CRUNCH CRYSTAL Firefly GAMESS (UK)
GAMESS (US)
Gaussian Jaguar MOLCAS MOLPRO ONETEP OpenAtom ORCA
PLATO PQS Q-Chem
Quantemol Scigress Spartan TeraChem...
-
directly integrated into many
quantum chemistry packages such as MOLCAS,
Molpro, DALTON,
PySCF and ORCA. The
research performed into the
development of...
- is
incorporated into many
quantum chemistry packages,
including NWChem,
MOLPRO, UTChem, MOLCAS, and TURBOMOLE. The GA
library is also
incorporated into...
-
Gabedit is a
graphical user
interface to
GAMESS (US), Gaussian, MOLCAS,
MOLPRO, MPQC, OpenMopac, PC GAMESS, ORCA and Q-Chem com****tional
chemistry packages...
- C****CF AIMS
Gpawa RT-TDKS MFE ChemS****a MRCI/OMx FSSH
Molcas SA-C****CF FSSH
Molpro C****CF, MS-CASPT2 AIMS
Mopaca FOMO-CI FSSH and AIMS (IC and ISC) Octopus...
-
integration and differentiation, splines, interpolation, and smoothing.
GROMACS MOLPRO NAMD
Visual Molecular Dynamics AptPlot Free and open-source
software portal...
- Yes Yes Yes
MOLCAS Yes Yes Yes No Yes Yes Yes Yes Yes No No No No No No
MOLPRO Yes Yes Yes No Yes Yes Yes Yes Yes Yes No No No No No
NWChem Yes Yes Yes...
