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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Basis projection
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Edoapra
IRC calculations
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Jbaltrus
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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incomplete atomic overlap matrix output from "print "overlap" "
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Alexx
Cartesian gaussian functions used in NWChem
 1 2102 Jul 25th 9:55 am
Edoapra
Roothaan equation (F*C = S*C*E)
 1 3276 Jul 22nd 11:01 am
Edoapra
Cartesian gaussian funcations and pure spherical harmonics
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Edoapra
overlap matrix of atomic orbitals
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extracting MOs from .movecs file
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TDDFT plots
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Large numbers of bqs problem
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initial orbital guess for MCSCF in NEB calculation
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pressure in thermo calculations
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Plot atomic orbitals
 2 2301 Jun 7th 1:31 am
Alessandro.chiesa
Spherical vs cartesian basis sets
 2 6528 Jun 7th 12:08 am
Jhammond
A question about MP2 energy gradient
 2 2597 Jun 7th 12:03 am
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OLYP method
 1 2032 Jun 3rd 6:08 pm
Edoapra
Is there an RTDB call to get the coordinates from the input file?
 0 1757 Jun 2nd 2:59 pm
WillEverett
BAND GAP
 0 1930 Jun 2nd 1:38 pm
Alfcanova
DFT-D3 (vdW 3) Question
 3 3702 May 30th 12:39 pm
Bert

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