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
Simple dimer DFT calculation with diffuse basis set
2 1092 Jul 7th 8:06 am
Orestis
Large input file for benchmarking on GPU node
1 824 Jul 5th 5:04 am
Rangsiman
DOS for eg and t2g
0 713 Jun 20th 2:09 pm
Devinl
Converting 1D matrix to square hessian matrix
0 647 Jun 18th 6:44 pm
Kwaldner
wB97XD functional not available yet??
0 795 Jun 14th 11:16 am
Rajesh444
question about multiplicity
4 972 Jun 8th 12:09 pm
Kwaldner
How to plot the excitation and emission spectra from output
0 683 Jun 5th 12:21 am
Kullboys
Excited state NMR
0 854 May 24th 2:19 pm
Chemicalcraig
task tce optimize
1 1127 May 17th 10:31 am
Mizuchi
cosmo off
0 633 May 6th 9:00 am
P99
How to download old versions of NWCHEM?
2 868 May 3rd 2:35 pm
Xinyma
DFT with dummy atoms(no charge)
0 844 May 3rd 5:47 am
Neo
Problem restarting a TDDFT calculation using VEM implicit solvent
2 901 Apr 30th 9:22 am
Lrdev
How to do Mulliken Population Analysis with MP2?
2 1044 Apr 22nd 3:22 pm
Xinyma
Memory issues with ANO-RCC basis
2 883 Apr 20th 9:52 am
EmilioMac
ANO-RCC basis set for Yb
3 889 Apr 4th 7:30 am
EmilioMac
DFT benchmark
0 816 Apr 3rd 3:35 am
Marcof
SODFT collinear or non-collinear xc contribution?
2 829 Mar 21st 2:47 am
Jacques D
Oscillating energy in DFT; system does not converge
0 1045 Mar 8th 1:19 am
Ankit
RI-MP2 tutorial
0 807 Feb 28th 10:50 pm
P99
Number of electrons from Molden
8 1265 Feb 24th 5:47 am
Bikash
SCF convergence problems
2 1210 Feb 21st 4:29 pm
Edoapra
esp ABS deviation %
0 641 Feb 16th 12:31 am
P99
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

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