-
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...
-
Gabedit is a
graphical user
interface to
GAMESS (US), Gaussian, MOLCAS,
MOLPRO, MPQC, OpenMopac, PC GAMESS, ORCA and Q-Chem com****tional
chemistry packages...
-
commercial / LGPL Fortran, C, C++, Python, Perl Yes Yes Yes Yes, HDF5 Unknown
MOLPRO Commercial Fortran Yes Yes Yes Unknown Unknown
MOPAC Free, LGPL Fortran...
- 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...
- Stuttgart. Then,
Meyer named it “
MOLPRO” and used
Gaussian lobe
basis sets. In the 1970s, the
current version of
MOLPRO added a
number of
advanced methods...
- CPMD
CRUNCH CRYSTAL Firefly GAMESS (UK)
GAMESS (US)
Gaussian Jaguar MOLCAS MOLPRO ONETEP OpenAtom ORCA
PLATO PQS Q-Chem
Quantemol Scigress Spartan TeraChem...
-
using wave
functions at
displaced geometries. This is the
procedure used in
MOLPRO.
First order accuracy can be
achieved with
forward difference formula: (...
-
directly integrated into many
quantum chemistry packages such as MOLCAS,
Molpro, DALTON,
PySCF and ORCA. The
research performed into the
development of...
