NWChem functionality

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
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Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
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Edoapra

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C to Fortran via RTDB
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polarizability calculation in nwchem
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Multiple constained DFT
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Mixed Plane Wave and GTO basis sets
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interface to external programs: casino
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EOM-CCSD converged to zero excitation energy
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Extracting from NWChem ouput using python
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Testing for stability solutions.
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B2PLYP and cgmin
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analytic 2nds not ready for Becke-97D XC functionals
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Updating Python examples:
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Edoapra
Constrained DFT
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dispersion correction in plane wave
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Vibrational analysis for single atom
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nwchem external electrostatic field clarifications
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Basis projection
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Simple constrained DFT question
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PSPW partial atoms
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unimolecular and bimolecular rate constant calculations
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Time-limit
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cdft & ET on nwchem 6.3
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Implementation of PBE0 functional in NWCHEM
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Verify the expression: C.transpose * S * C = I
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Alexx
incomplete atomic overlap matrix output from "print "overlap" "
 0 2020 Aug 8th 5:49 pm
Alexx

Forum >> NWChem's corner >> NWChem functionality
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