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
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
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

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