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
Why does nwchem give different results from Molpro does?	9	3748	Jul 31st 2:08 pm Zfang
error in installing	6	1940	Jul 27th 2:25 pm Mernst
DPlot: movecs_read_header failed	2	2868	Jul 23rd 9:50 am Aggie2015
What is xc hfexch ?	0	1476	Jul 13th 9:59 pm Nazarov
rodft, frequency calculation	5	3276	Jul 10th 9:53 am Edoapra
MP2 density in gaussian cube format	4	2701	Jul 8th 12:55 am Kgk
How to make geometry optimization calculation faster	2	3631	Jul 5th 9:50 pm Chun-hung.wang
Convergence issues with DFT	2	2366	Jul 3rd 1:21 am Moretto
Reproducibility issue with SODFT	3	2305	Jun 22nd 2:09 am Mernst
excited state electron densities from RT TDDFT	0	1528	Jun 10th 9:30 am Perkinsj
How to calculate electron transfer matrix element Vrp?	0	1650	Jun 5th 12:17 am Broken1999
nwchem ESP: RMSD KJ/mol and % RMSD:	0	1441	Jun 3rd 1:55 pm Cmjohns6
band structure	3	2434	Jun 2nd 9:56 am Jcgolden
CCSD(T) error doublet state	3	2166	May 23rd 1:51 pm Manu nwchem
Unit of DFT energy calculation	3	7006	May 22nd 4:56 am Neo
HOMO-LUMO gap and energy	2	3570	May 20th 9:37 am Liuyun
rtdbget failed, error occured in runtime database	5	2048	May 16th 11:51 am Aggie2015
dft calculation yet output with no exchange-correlation energy?!	4	1859	May 1st 1:03 pm Bsmile
TPSS-D3 optimization not converging	2	2020	Apr 30th 2:58 pm Lost plato
dft calculation with fractional nuclear charge failed	3	1953	Apr 29th 10:59 pm Bsmile
how to enhance Mulliken output format --- printing more sig digits?	2	1877	Apr 29th 9:36 am Bsmile
Can we just request only PBE calculation instead of PBE0?	1	2094	Apr 28th 10:54 am Edoapra
How to solve the scf energy slowly	1	1552	Apr 27th 6:58 am Tfliu
task gradient failed	3	2208	Apr 25th 2:22 pm Huub
How to calculate the free energy from the nwchem output file	2	2327	Apr 25th 8:34 am Mhiranya

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