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
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
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

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