General Topics

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
0 1715 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
0 13620 Dec 14th 2:51 pm
Edoapra

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Output generated from ' print "final vectors analysis" ' does not appear to be normalised
1 2051 Sep 7th 4:23 pm
Edoapra
Internal Coordinates
3 2583 Sep 5th 2:07 pm
Bert
A error about:tddft_diagon: A-B is not positive-definite; try TDA
2 4143 Sep 3rd 7:45 am
Niri
Parallel PES scan
1 2205 Aug 27th 9:37 am
Bert
Vxc expectation value for each orbital
3 2227 Aug 27th 9:24 am
Edoapra
Resonance Raman using excited-state gradient
1 3009 Aug 24th 2:35 pm
Niri
dft optimize failed
14 5061 Aug 17th 2:52 am
Ysun
moints_semi: failed to open half int file1 2
23 18716 Aug 10th 4:41 am
Ysun
Latest manual version
2 2140 Jul 25th 10:30 am
Sefonorio
Large system with plane-wave dft
1 2764 Jul 23rd 11:54 am
Bylaska
increased precision for printing gradients in numerical hessian calc
1 2057 Jul 23rd 10:06 am
Bert
numerical frequencies and frozen atoms
3 3114 Jul 18th 6:29 pm
Jrrustad
spin contamination in cosmo
2 2291 Jul 18th 3:38 pm
Mddabbler
Benchmarks for CCSDTQ
1 2702 Jul 10th 12:08 pm
Karol
"The specified URL cannot be found."
1 5207 Jul 6th 9:18 pm
Jwkeller
Frequencies with frozen atoms
3 3500 Jul 3rd 3:30 pm
Bert
Any chance there will be a pdf version of NWChem documentation?
1 1614 Jul 2nd 2:19 pm
Bert
Relativistic ANO basis sets
2 4796 Jun 22nd 8:34 pm
Ddcr
Could NWCHEM carry out energy decomposition analysis like SAPT?
3 3264 Jun 14th 1:23 pm
Bert
Position restraints in nwchem
1 2277 Jun 11th 9:12 am
Bert
Frozen atoms in frequencies and transition states
3 2154 Jun 7th 8:54 am
Bert
CCSD Optimization
1 2253 Jun 5th 11:49 am
Bert
VIM syntax highlighting for NWCHEM input deck
1 2326 Jun 4th 10:29 am
Edoapra
Wrong ordering of energy levels
2 2704 May 28th 8:31 am
Chloe
NWCHEM fragment file questions
2 2724 May 25th 11:58 am
Bert

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