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
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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