General Topics

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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
geometry optimazation rings system
0 1246 Jan 15th 11:47 pm
YALDA88
antiferromagnetic coupling
3 1630 Jan 15th 8:03 am
YALDA88
This error has not yet been assigned to a category
3 2181 Jan 4th 11:05 am
Giaccai
Please help with MP2 TZ Energy calculations
1 1381 Dec 24th 12:48 pm
Sean
visualization of resulted densities from a rt-tddft calculation
0 1394 Dec 22nd 3:45 am
Mh.khodabandeh
RT-TDDFT basis set convergence
7 2446 Dec 17th 10:13 am
Sean
Difference in ahlrich vtz & tzv
0 1717 Dec 16th 11:18 am
Michael
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

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