NWChem functionality


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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
 0 9996 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
 0 12333 Dec 14th 2:51 pm
Edoapra

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interface to external programs: casino
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EOM-CCSD converged to zero excitation energy
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Updating Python examples:
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Constrained DFT
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nwchem external electrostatic field clarifications
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unimolecular and bimolecular rate constant calculations
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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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incomplete atomic overlap matrix output from "print "overlap" "
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Cartesian gaussian functions used in NWChem
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Edoapra
Roothaan equation (F*C = S*C*E)
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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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