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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imaginary frequencies before the translations and rotations are projected out
 1 1113 Feb 14th 7:02 am
Sean
Geometry/gradient orientation
 1 1235 Feb 4th 5:20 pm
Rangsiman
Wondering about Unit conversion in RT-TDDFT
 2 1036 Feb 4th 10:29 am
Rangsiman
Exchange potential at each grid point.
 0 901 Jan 28th 9:24 pm
Bikash Patra
Problem in understanding of 2nd and 3rd derivative in Slater exchange in xc_dirac.F file.
 0 877 Jan 28th 9:27 am
Bikash Patra
problem " eafsize "
 2 2700 Jan 25th 3:10 pm
Yywalnut
Understanding the movecs file
 0 1295 Jan 25th 10:25 am
Ytang
dplot got all zero densities
 2 1084 Jan 24th 7:15 pm
Ytang
Problem in getting exchange energy of transition metals.
 2 802 Jan 24th 10:32 am
Bikash Patra
CDFT fails with error message "CDFT: Unable to improve the multipliers"
 1 1051 Jan 20th 9:30 pm
Rangsiman
MP2: Counterpoise corrected geometry optimization fails
 4 1131 Jan 20th 3:24 pm
DSVA
How to fix the issue of error message "movecs_fragment: no. basis function mismatch" ?
 4 1156 Jan 19th 7:33 pm
Rangsiman
Chelation energy
 1 944 Jan 9th 7:22 am
Sean
Chelation energy
 0 925 Jan 7th 5:41 pm
YuanqingWang
ZORA-NMR calculation did not go forward.
 0 889 Dec 29th 7:58 pm
NWfmohri
Euler propagator in rt_tddft
 2 1067 Dec 28th 4:07 pm
Bikash
Magnus propagator rt_tddft
 0 819 Dec 28th 3:53 pm
Bikash
Symmetry breaking in ZORA-NMR calculations
 2 1182 Dec 27th 12:30 am
NWfmohri
Singularity in Pulay matrix - what does this error means ?
 3 990 Dec 23rd 7:34 am
Sean
degenerate HOMO-LUMO and symmetry
 2 2154 Dec 9th 3:50 pm
Jiachen
Vibrational frequencies (comparison with Gaussian 09)
 0 1544 Dec 2nd 7:41 am
Vedran Ivanic
Error message in "dft_3cincor"
 3 1178 Nov 29th 12:41 pm
Edoapra
NMR, ZORA, and SCF convergence
 0 1143 Nov 20th 5:57 am
Wtransue
User-friendly softwares for NWChem?
 1 1273 Nov 18th 10:50 am
Edoapra
Hyperfine structure
 0 1074 Oct 25th 9:25 am
Jacques

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