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
QA/doqmtests.mpi failures
2 864 Feb 8th 2:42 am
Jasno
instruction for carrying out UHF calculations of H2 molecule
2 1170 Jan 30th 9:23 pm
Ypwang
BSSE energy negative value
3 1014 Jan 26th 10:33 am
Edoapra
Apparent bug in Hartree-Fock energies for selected cases with diffuse basis sets
2 980 Jan 23rd 4:03 am
Ctu
ga_print
2 954 Jan 23rd 2:04 am
Jacques D
oscillator strength for EOM-CC
1 1010 Dec 23rd 2:29 am
Michaelm
write-failed error on large systems
3 1105 Dec 21st 3:45 pm
Samarjeet
Regarding generation of output file
1 728 Dec 18th 8:53 am
Samarjeet
COSMO-SMD optimization of large systems
0 818 Dec 18th 8:07 am
Samarjeet
NWChem 6.6-27746 error with aug-cc-pvdz but not with 6-31g
9 1310 Dec 13th 2:15 pm
Twotoneblue
Third release candidate for NWChem 6.8 available
7 3184 Dec 3rd 4:06 pm
Edoapra
NWChem 6.6 -segmentation fault
0 966 Nov 29th 11:10 pm
Akrish
TAMD
0 866 Nov 12th 3:47 am
Silvio
cvr_scaling bug in zcoord
1 944 Nov 6th 1:18 pm
Edoapra
Use RT-TDDFT to Explore Phosphorescence
2 1261 Nov 2nd 4:42 am
Sean
Long range Hartree fock.
0 765 Oct 7th 11:00 am
Bikash Patra
meta-gga tddft
1 763 Sep 28th 10:42 am
Subrata.jana
TD-DFT excitation energies of neutral molecules
0 992 Sep 27th 8:07 am
Orestis
Reading charge density
2 1057 Sep 12th 9:05 am
Bikash
input file for iodine compounds
1 1162 Sep 1st 8:18 am
Manu nwchem
Error message in "dft 3cincor", revisited
4 1094 Aug 11th 1:05 pm
Gerardo
When will new version of NWCHEM be released?
1 1241 Jul 14th 7:13 pm
Xiongyan21
how to get band gap in eV
0 911 Jul 7th 9:37 pm
Subrata.jana
Regarding Calculation of Lennard-Jones potentials and Bond/Angle/Dihedral force constant in NWCHEM
0 912 Jun 26th 2:58 pm
Dasdevashishdas
fraction occupation number for C
0 823 Jun 24th 11:58 pm
Subrata.jana

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