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
printing hessian with greater precision	6	3101	Dec 10th 2:29 pm Tsenf
Wall time vs CPU time	8	2097	Dec 10th 10:17 am Frank.ramirez
how to use mp2 density to compute charges with ESP?	1	1509	Dec 9th 3:22 am P99
SFT SCF Convergence Issues	2	2006	Dec 3rd 7:02 am Brose
bug: 2eorb used to work with MBPT, now crashes	1	1763	Nov 28th 11:40 pm Jhammond
problem with RT-TDDFT script	0	1203	Nov 26th 8:21 am Dsd
Accessing electron density from dplot via python	10	3023	Nov 26th 4:50 am Mjw99
CIS v. RPA in TDDFT calculations	1	2642	Nov 23rd 6:54 pm Edoapra
Many large negative frequencies	6	2315	Nov 2nd 8:58 am Pdpatel
partial dos for clusters	0	1156	Oct 29th 10:51 am Bin4673
Problems with Resonance Raman Calculation	6	1686	Oct 29th 7:15 am Ezshay
Diabatic coupling using CDFT	0	1425	Oct 26th 11:45 pm St
Electron transfer between two different conjugated molecules	4	8843	Oct 26th 1:21 am St
Better way to perform a Broken Symmetry calculation	0	1460	Oct 25th 1:29 pm LonelySpooky
NOSCF	0	1447	Oct 20th 2:04 pm Extremis
QMMM without MM - ab initio MD	1	1480	Oct 20th 12:49 pm Sean
Gradient units	0	1365	Oct 20th 10:13 am Mdsimulation
Problem in MP4 "TCE" energy calculation	0	1210	Oct 19th 2:20 pm Sujala
DFT calculation issues.	1	1395	Oct 16th 2:59 pm Sean
How to view the optimized geometry from Nwchem geometry optimization?	2	1639	Oct 15th 5:17 pm DL Lee
Density of states calculations	0	1059	Oct 14th 12:19 pm Aniruddha.dive
Changing basis set for ESP module	3	1539	Oct 6th 2:18 pm Edoapra
prepare error	0	1045	Oct 6th 2:47 am Bme
Different basis sets on same atom types using ECPs?	1	1002	Oct 5th 10:04 am Edoapra
Plane wave calculation	0	1195	Sep 29th 7:05 pm Rahulsng
Geometry Optimization for radicals	3	1887	Sep 29th 4:32 pm Rahulsng

Forum >> NWChem's corner >> General Topics

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