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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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conducting research in
theoretical chemistry and
leading the
development of
NWChem, a com****tional
chemistry code for m****ively
parallel computers. In August...
-
COLUMBUS CONQUEST CP2K
Dalton DIRAC DP code
FLEUR FreeON MADNESS MOPAC MPQC
NWChem Octopus OpenMolcas P****C PSI
PyQuante PySCF Quantum ESPRESSO (PWscf) RMG...
-
COLUMBUS CONQUEST CP2K
Dalton DIRAC DP code
FLEUR FreeON MADNESS MOPAC MPQC
NWChem Octopus OpenMolcas P****C PSI
PyQuante PySCF Quantum ESPRESSO (PWscf) RMG...
- Unknown
NESSIE Free, BSD v2
Fortran Yes Yes Unknown Unknown Unknown
NWChem Free, ECL v2
Fortran 77, C Unknown Unknown Yes, CUDA Unknown Unknown...
- MD, CUDA Proprietary, free
academic use,
source code
Beckman Institute NWChem No No Yes Yes No No Yes No No High-performance com****tional
chemistry software...
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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...
- 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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library is
incorporated into many
quantum chemistry packages,
including NWChem, MOLPRO, UTChem, MOLCAS, and TURBOMOLE. The GA
library is also incorporated...
