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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unable to locate singlet diradical in NWChem
1 1575 Sep 3rd 1:02 pm
Edoapra
`Compilation faied for nwchem-6.3.revision2-src.2013-10-17 with undefined reference
12 2662 Sep 2nd 8:13 pm
Sri4mailing
Using Fragment Guess to get coupling between MOs?
0 1683 Sep 1st 1:18 pm
Cmjohns6
ERROR installing nwchem 6.3 on RHEL !!!
1 1698 Aug 26th 8:30 am
Neo
Geometry optimizations that won't converge
5 1781 Aug 25th 10:24 am
Kpelzer
Vectors for further analysis
0 1267 Aug 24th 10:32 am
Vojtech.vlcek
Problem with DIRDYVTST calculation
6 2502 Aug 23rd 7:25 am
Rana
Link NBO to NWCHEM 6.3
0 1608 Aug 16th 9:22 pm
Nazari
SCF convergence failure
0 1496 Aug 12th 3:38 pm
Chun-hung.wang
QA tests failing
4 2336 Aug 12th 12:10 pm
Eberrios
Difference between ESP from task property and task esp
0 1260 Aug 11th 6:12 am
Mime
Hamiltonian Matrix Elements and Overlap Matrix Elements
0 1746 Aug 9th 3:15 pm
Cmjohns6
About NBO-6.0
0 1934 Jul 31st 6:21 pm
Rintontin
Why does nwchem give different results from Molpro does?
9 3749 Jul 31st 2:08 pm
Zfang
error in installing
6 1941 Jul 27th 2:25 pm
Mernst
DPlot: movecs_read_header failed
2 2869 Jul 23rd 9:50 am
Aggie2015
What is xc hfexch ?
0 1477 Jul 13th 9:59 pm
Nazarov
rodft, frequency calculation
5 3277 Jul 10th 9:53 am
Edoapra
MP2 density in gaussian cube format
4 2702 Jul 8th 12:55 am
Kgk
How to make geometry optimization calculation faster
2 3632 Jul 5th 9:50 pm
Chun-hung.wang
Convergence issues with DFT
2 2367 Jul 3rd 1:21 am
Moretto
Reproducibility issue with SODFT
3 2306 Jun 22nd 2:09 am
Mernst
excited state electron densities from RT TDDFT
0 1529 Jun 10th 9:30 am
Perkinsj
How to calculate electron transfer matrix element Vrp?
0 1651 Jun 5th 12:17 am
Broken1999
nwchem ESP: RMSD KJ/mol and % RMSD:
0 1442 Jun 3rd 1:55 pm
Cmjohns6

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