-
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...
-
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...
- is
incorporated into many
quantum chemistry packages,
including NWChem,
MOLPRO, UTChem, MOLCAS, and TURBOMOLE. The GA
library is also
incorporated into...
- an
equal footing. It has
interfaces to the ab
initio software packages MOLPRO, MOLCAS, ORCA (quantum
chemistry program),
Gaussian (software), TURBOMOLE...
- 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...
-
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...
-
using wave
functions at
displaced geometries. This is the
procedure used in
MOLPRO.
First order accuracy can be
achieved with
forward difference formula: (...
- 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...
