General Topics


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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
 0 10001 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
 0 12338 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Number of electrons from Molden
 8 1147 Feb 24th 5:47 am
Bikash
SCF convergence problems
 2 1057 Feb 21st 4:29 pm
Edoapra
esp ABS deviation %
 0 595 Feb 16th 12:31 am
P99
QA/doqmtests.mpi failures
 2 769 Feb 8th 2:42 am
Jasno
instruction for carrying out UHF calculations of H2 molecule
 2 1089 Jan 30th 9:23 pm
Ypwang
BSSE energy negative value
 3 938 Jan 26th 10:33 am
Edoapra
Apparent bug in Hartree-Fock energies for selected cases with diffuse basis sets
 2 888 Jan 23rd 4:03 am
Ctu
ga_print
 2 834 Jan 23rd 2:04 am
Jacques D
oscillator strength for EOM-CC
 1 929 Dec 23rd 2:29 am
Michaelm
write-failed error on large systems
 3 993 Dec 21st 3:45 pm
Samarjeet
Regarding generation of output file
 1 682 Dec 18th 8:53 am
Samarjeet
COSMO-SMD optimization of large systems
 0 764 Dec 18th 8:07 am
Samarjeet
NWChem 6.6-27746 error with aug-cc-pvdz but not with 6-31g
 9 1205 Dec 13th 2:15 pm
Twotoneblue
Third release candidate for NWChem 6.8 available
 7 3061 Dec 3rd 4:06 pm
Edoapra
NWChem 6.6 -segmentation fault
 0 903 Nov 29th 11:10 pm
Akrish
TAMD
 0 788 Nov 12th 3:47 am
Silvio
cvr_scaling bug in zcoord
 1 863 Nov 6th 1:18 pm
Edoapra
Use RT-TDDFT to Explore Phosphorescence
 2 1183 Nov 2nd 4:42 am
Sean
Long range Hartree fock.
 0 701 Oct 7th 11:00 am
Bikash Patra
meta-gga tddft
 1 701 Sep 28th 10:42 am
Subrata.jana
TD-DFT excitation energies of neutral molecules
 0 929 Sep 27th 8:07 am
Orestis
Reading charge density
 2 975 Sep 12th 9:05 am
Bikash
input file for iodine compounds
 1 1066 Sep 1st 8:18 am
Manu nwchem
Error message in "dft 3cincor", revisited
 4 990 Aug 11th 1:05 pm
Gerardo
When will new version of NWCHEM be released?
 1 1166 Jul 14th 7:13 pm
Xiongyan21
how to get band gap in eV
 0 853 Jul 7th 9:37 pm
Subrata.jana

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