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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...
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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...
- CPMD
CRUNCH CRYSTAL Firefly GAMESS (UK)
GAMESS (US)
Gaussian Jaguar MOLCAS MOLPRO ONETEP OpenAtom ORCA
PLATO PQS Q-Chem
Quantemol Scigress Spartan TeraChem...
- 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...
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Gabedit is a
graphical user
interface to
GAMESS (US), Gaussian, MOLCAS,
MOLPRO, MPQC, OpenMopac, PC GAMESS, ORCA and Q-Chem com****tional
chemistry packages...
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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...
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integration and differentiation, splines, interpolation, and smoothing.
GROMACS MOLPRO NAMD
Visual Molecular Dynamics AptPlot Free and open-source
software portal...
