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
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
mcscf:linear dependent AO basis	3	6132	May 21st 1:05 pm Huub
How to write input file when I want to use BLYP-D3 method with NWCHEM?	1	2884	May 16th 9:22 am Edoapra
How to use CBS (Complete Basis Setï¼?in NWCHEM	1	2233	May 4th 8:39 am Bert
Can I use BLYP-D, PBE-D and BLYP-D3 with NWCHEM?	1	2511	May 4th 6:36 am Niri
SCS-MP2	1	2858	May 3rd 12:27 pm Bert
How to only optimize the distance between the centers of the rings in pi-pi stacking by NWCHEM?	1	2160	May 3rd 10:16 am Bert

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