-
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...
- is
incorporated into many
quantum chemistry packages,
including NWChem,
MOLPRO, UTChem, MOLCAS, and TURBOMOLE. The GA
library is also
incorporated into...
- 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...
-
Gabedit is a
graphical user
interface to
GAMESS (US), Gaussian, MOLCAS,
MOLPRO, MPQC, OpenMopac, PC GAMESS, ORCA and Q-Chem com****tional
chemistry packages...
- CPMD
CRUNCH CRYSTAL Firefly GAMESS (UK)
GAMESS (US)
Gaussian Jaguar MOLCAS MOLPRO ONETEP OpenAtom ORCA
PLATO PQS Q-Chem
Quantemol Scigress Spartan TeraChem...
-
integration and differentiation, splines, interpolation, and smoothing.
GROMACS MOLPRO NAMD
Visual Molecular Dynamics AptPlot Free and open-source
software portal...
- 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...
- J.H. van Lenthe.
GAMESS (US), has
links to
interface VB2000, and XMVB.
MOLPRO and
MOLCAS include code by
David L.
Cooper for
generating Spin
Coupled VB...
