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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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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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results from
NWChem,
Gaussian 94,
Gaussian 98, and
Gaussian 03
calculations run
outside of the ECCE environment.
Extensive web-based help.
NWChem Molden Avogadro...
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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...
- 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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Carlo simulation package to
predict thermophysical properties of
fluids NWChem –
Quantum chemical and
molecular dynamics software Avogadro – Plugin-extensible...
- 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...
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systems as well as for
transition metal complexes and catalysts.
Gaussian NWChem ORCA (quantum
chemistry program) QM/MM
Steric effects (ONIOM to separate...
