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

Jump to page 1Prev 2545678910Next 25Last

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

Forum >> NWChem's corner >> General Topics

Jump to page 1Prev 2545678910Next 25Last