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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error in installing
6 1939 Jul 27th 2:25 pm
Mernst
DPlot: movecs_read_header failed
2 2867 Jul 23rd 9:50 am
Aggie2015
What is xc hfexch ?
0 1475 Jul 13th 9:59 pm
Nazarov
rodft, frequency calculation
5 3275 Jul 10th 9:53 am
Edoapra
MP2 density in gaussian cube format
4 2700 Jul 8th 12:55 am
Kgk
How to make geometry optimization calculation faster
2 3630 Jul 5th 9:50 pm
Chun-hung.wang
Convergence issues with DFT
2 2365 Jul 3rd 1:21 am
Moretto
Reproducibility issue with SODFT
3 2304 Jun 22nd 2:09 am
Mernst
excited state electron densities from RT TDDFT
0 1527 Jun 10th 9:30 am
Perkinsj
How to calculate electron transfer matrix element Vrp?
0 1649 Jun 5th 12:17 am
Broken1999
nwchem ESP: RMSD KJ/mol and % RMSD:
0 1440 Jun 3rd 1:55 pm
Cmjohns6
band structure
3 2433 Jun 2nd 9:56 am
Jcgolden
CCSD(T) error doublet state
3 2165 May 23rd 1:51 pm
Manu nwchem
Unit of DFT energy calculation
3 7005 May 22nd 4:56 am
Neo
HOMO-LUMO gap and energy
2 3569 May 20th 9:37 am
Liuyun
rtdbget failed, error occured in runtime database
5 2047 May 16th 11:51 am
Aggie2015
dft calculation yet output with no exchange-correlation energy?!
4 1858 May 1st 1:03 pm
Bsmile
TPSS-D3 optimization not converging
2 2019 Apr 30th 2:58 pm
Lost plato
dft calculation with fractional nuclear charge failed
3 1952 Apr 29th 10:59 pm
Bsmile
how to enhance Mulliken output format --- printing more sig digits?
2 1876 Apr 29th 9:36 am
Bsmile
Can we just request only PBE calculation instead of PBE0?
1 2093 Apr 28th 10:54 am
Edoapra
How to solve the scf energy slowly
1 1551 Apr 27th 6:58 am
Tfliu
task gradient failed
3 2207 Apr 25th 2:22 pm
Huub
How to calculate the free energy from the nwchem output file
2 2326 Apr 25th 8:34 am
Mhiranya
calculate potential energy of atoms
1 1844 Apr 24th 9:47 am
Huub

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