General Topics

Announcement's	Replies	Views	Last Action
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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Thread Title	Replies	Views	Last Action
Loading the initial geometry from a pdb	1	2710	Oct 11th 2:49 pm Marat
NWChem Efficiency	4	3445	Oct 5th 12:16 pm Mef362
LOAD directive to external xyz file	3	2854	Oct 5th 8:46 am Edoapra
NBO analysis and NWCHEM	1	2469	Oct 3rd 11:13 am Bert
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	1995	Oct 1st 11:57 am Karol
Partial charges outside of the atoms center	7	3883	Sep 28th 12:46 pm Bert
CC optimization and structure retrieval	1	1842	Sep 24th 3:44 pm Bert
Bond Dissociation Energy	1	2347	Sep 18th 2:14 pm Bert
Draw electrostatic potential plot using NWCHEM	1	2719	Sep 17th 3:49 pm Edoapra
How can I get the final optimized coordinate PDB file after molecular mechanics optimization?	1	2481	Sep 12th 3:10 pm Tps
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	18715	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

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