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
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
band structure
3 2435 Jun 2nd 9:56 am
Jcgolden
CCSD(T) error doublet state
3 2167 May 23rd 1:51 pm
Manu nwchem
Unit of DFT energy calculation
3 7007 May 22nd 4:56 am
Neo
HOMO-LUMO gap and energy
2 3571 May 20th 9:37 am
Liuyun
rtdbget failed, error occured in runtime database
5 2049 May 16th 11:51 am
Aggie2015
dft calculation yet output with no exchange-correlation energy?!
4 1860 May 1st 1:03 pm
Bsmile
TPSS-D3 optimization not converging
2 2021 Apr 30th 2:58 pm
Lost plato
dft calculation with fractional nuclear charge failed
3 1954 Apr 29th 10:59 pm
Bsmile
how to enhance Mulliken output format --- printing more sig digits?
2 1878 Apr 29th 9:36 am
Bsmile
Can we just request only PBE calculation instead of PBE0?
1 2095 Apr 28th 10:54 am
Edoapra

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