General Topics

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
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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
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
How to solve the scf energy slowly
1 1553 Apr 27th 6:58 am
Tfliu
task gradient failed
3 2209 Apr 25th 2:22 pm
Huub
How to calculate the free energy from the nwchem output file
2 2328 Apr 25th 8:34 am
Mhiranya
calculate potential energy of atoms
1 1846 Apr 24th 9:47 am
Huub
task_gradient failed
1 2139 Apr 23rd 3:55 pm
Edoapra
B2-LYP
3 1988 Apr 20th 7:51 am
P99
Lowdin population analysis in CCSD calculation
0 1509 Apr 18th 7:55 am
Mahbub03
META NWChem Website Fixed Width Layout
2 1283 Apr 16th 5:45 am
Exbuhe
which would be the optimal hardware for future Nwchem versions ?
2 1349 Apr 12th 6:47 am
Edrisse.chermak
CDFT constain charge for help
2 2051 Apr 10th 11:13 pm
Tfliu

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