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NWChem is an ab
initio com****tional
chemistry software package which includes quantum chemical and
molecular dynamics functionality. It was
designed to...
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library is
incorporated into many
quantum chemistry packages,
including NWChem, MOLPRO, UTChem, MOLCAS, and TURBOMOLE. The GA
library is also incorporated...
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COLUMBUS CONQUEST CP2K
Dalton DIRAC DP code
FLEUR FreeON MADNESS MOPAC MPQC
NWChem Octopus OpenMolcas P****C PSI
PyQuante PySCF Quantum ESPRESSO (PWscf) RMG...
- surfaces...), set up and
analyze ab-initio (Quantum Espresso, VASP, Abinit,
NWChem...) or
classical (LAMMPS, Towhee)
simulations Nanoengineer-1 – developed...
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COLUMBUS CONQUEST CP2K
Dalton DIRAC DP code
FLEUR FreeON MADNESS MOPAC MPQC
NWChem Octopus OpenMolcas P****C PSI
PyQuante PySCF Quantum ESPRESSO (PWscf) RMG...
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Carlo simulation package to
predict thermophysical properties of
fluids NWChem –
Quantum chemical and
molecular dynamics software JChemPaint XDrawChem...
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results from
NWChem,
Gaussian 94,
Gaussian 98, and
Gaussian 03
calculations run
outside of the ECCE environment.
Extensive web-based help.
NWChem Molden Avogadro...
- No No No No
MOLPRO Yes Yes Yes No Yes Yes Yes Yes Yes Yes No No No No No
NWChem Yes Yes Yes No Yes Yes Yes Yes Yes Yes Yes No No No No Orca Yes* Yes* Yes...
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October 2010, EMSL's
premier com****tional
chemistry software package,
NWChem went open source,
allowing computer scientists worldwide to
contribute to...
- Unknown
NESSIE Free, BSD v2
Fortran Yes Yes Unknown Unknown Unknown
NWChem Free, ECL v2
Fortran 77, C Yes Yes Yes, CUDA Unknown Unknown
Octopus Free...
