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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actlist
3 1911 Oct 2nd 4:49 pm
Niri
NMR NICS
4 4710 Oct 1st 1:38 pm
Bert
Solving for extra Excited States
1 1994 Oct 1st 11:57 am
Karol
Partial charges outside of the atoms center
7 3882 Sep 28th 12:46 pm
Bert
CC optimization and structure retrieval
1 1841 Sep 24th 3:44 pm
Bert
Bond Dissociation Energy
1 2346 Sep 18th 2:14 pm
Bert
Draw electrostatic potential plot using NWCHEM
1 2718 Sep 17th 3:49 pm
Edoapra
How can I get the final optimized coordinate PDB file after molecular mechanics optimization?
1 2480 Sep 12th 3:10 pm
Tps
Output generated from ' print "final vectors analysis" ' does not appear to be normalised
1 2050 Sep 7th 4:23 pm
Edoapra
Internal Coordinates
3 2582 Sep 5th 2:07 pm
Bert
A error about:tddft_diagon: A-B is not positive-definite; try TDA
2 4142 Sep 3rd 7:45 am
Niri
Parallel PES scan
1 2204 Aug 27th 9:37 am
Bert
Vxc expectation value for each orbital
3 2226 Aug 27th 9:24 am
Edoapra
Resonance Raman using excited-state gradient
1 3008 Aug 24th 2:35 pm
Niri
dft optimize failed
14 5060 Aug 17th 2:52 am
Ysun
moints_semi: failed to open half int file1 2
23 18710 Aug 10th 4:41 am
Ysun
Latest manual version
2 2139 Jul 25th 10:30 am
Sefonorio
Large system with plane-wave dft
1 2763 Jul 23rd 11:54 am
Bylaska
increased precision for printing gradients in numerical hessian calc
1 2056 Jul 23rd 10:06 am
Bert
numerical frequencies and frozen atoms
3 3113 Jul 18th 6:29 pm
Jrrustad
spin contamination in cosmo
2 2290 Jul 18th 3:38 pm
Mddabbler
Benchmarks for CCSDTQ
1 2701 Jul 10th 12:08 pm
Karol
"The specified URL cannot be found."
1 5206 Jul 6th 9:18 pm
Jwkeller
Frequencies with frozen atoms
3 3499 Jul 3rd 3:30 pm
Bert
Any chance there will be a pdf version of NWChem documentation?
1 1613 Jul 2nd 2:19 pm
Bert
Relativistic ANO basis sets
2 4795 Jun 22nd 8:34 pm
Ddcr

Forum >> NWChem's corner >> General Topics
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