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
Different basis sets for the same atoms/molecules	1	1302	Jan 22nd 10:58 am Edoapra
NMR and chemical shifts in NWChem	8	2891	Jan 19th 4:12 am LonelySpooky
geometry optimazation rings system	0	1244	Jan 15th 11:47 pm YALDA88
antiferromagnetic coupling	3	1628	Jan 15th 8:03 am YALDA88
This error has not yet been assigned to a category	3	2179	Jan 4th 11:05 am Giaccai
Please help with MP2 TZ Energy calculations	1	1379	Dec 24th 12:48 pm Sean
visualization of resulted densities from a rt-tddft calculation	0	1392	Dec 22nd 3:45 am Mh.khodabandeh
RT-TDDFT basis set convergence	7	2444	Dec 17th 10:13 am Sean
Difference in ahlrich vtz & tzv	0	1715	Dec 16th 11:18 am Michael
printing hessian with greater precision	6	3099	Dec 10th 2:29 pm Tsenf
Wall time vs CPU time	8	2095	Dec 10th 10:17 am Frank.ramirez
how to use mp2 density to compute charges with ESP?	1	1507	Dec 9th 3:22 am P99
SFT SCF Convergence Issues	2	2004	Dec 3rd 7:02 am Brose
bug: 2eorb used to work with MBPT, now crashes	1	1761	Nov 28th 11:40 pm Jhammond
problem with RT-TDDFT script	0	1201	Nov 26th 8:21 am Dsd
Accessing electron density from dplot via python	10	3021	Nov 26th 4:50 am Mjw99
CIS v. RPA in TDDFT calculations	1	2640	Nov 23rd 6:54 pm Edoapra
Many large negative frequencies	6	2313	Nov 2nd 8:58 am Pdpatel
partial dos for clusters	0	1154	Oct 29th 10:51 am Bin4673
Problems with Resonance Raman Calculation	6	1684	Oct 29th 7:15 am Ezshay
Diabatic coupling using CDFT	0	1423	Oct 26th 11:45 pm St
Electron transfer between two different conjugated molecules	4	8841	Oct 26th 1:21 am St
Better way to perform a Broken Symmetry calculation	0	1458	Oct 25th 1:29 pm LonelySpooky
NOSCF	0	1445	Oct 20th 2:04 pm Extremis
QMMM without MM - ab initio MD	1	1478	Oct 20th 12:49 pm Sean

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