NWChem functionality


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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
 0 9997 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
 0 12336 Dec 14th 2:51 pm
Edoapra

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Mixed Plane Wave and GTO basis sets
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Edoapra
interface to external programs: casino
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CR-EOMCCSD(T) correction question
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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:
 1 1993 Nov 13th 1:59 pm
Edoapra
Constrained DFT
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Edoapra
dispersion correction in plane wave
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Vibrational analysis for single atom
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Ivo
nwchem external electrostatic field clarifications
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Basis projection
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IRC calculations
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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
 6 2978 Aug 12th 1:40 pm
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incomplete atomic overlap matrix output from "print "overlap" "
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Cartesian gaussian functions used in NWChem
 1 2039 Jul 25th 9:55 am
Edoapra
Roothaan equation (F*C = S*C*E)
 1 3195 Jul 22nd 11:01 am
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Cartesian gaussian funcations and pure spherical harmonics
 1 3054 Jul 22nd 10:57 am
Edoapra

Forum >> NWChem's corner >> NWChem functionality
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