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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 1101 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 3209 Dec 14th 2:51 pm
Edoapra

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Wondering about Unit conversion in RT-TDDFT
Started By : Rangsiman
2 800 Feb 4th 10:29 am
Rangsiman
Exchange potential at each grid point.
Started By : Bikash Patra
0 699 Jan 28th 9:24 pm
Bikash Patra
Problem in understanding of 2nd and 3rd derivative in Slater exchange in xc_dirac.F file.
Started By : Bikash Patra
0 708 Jan 28th 9:27 am
Bikash Patra
problem " eafsize "
Started By : Lilabdb
2 2365 Jan 25th 3:10 pm
Yywalnut
Understanding the movecs file
Started By : Ytang
0 939 Jan 25th 10:25 am
Ytang
dplot got all zero densities
Started By : Ytang
2 864 Jan 24th 7:15 pm
Ytang
Problem in getting exchange energy of transition metals.
Started By : Bikash Patra
2 590 Jan 24th 10:32 am
Bikash Patra
CDFT fails with error message "CDFT: Unable to improve the multipliers"
Started By : Rangsiman
1 815 Jan 20th 9:30 pm
Rangsiman
MP2: Counterpoise corrected geometry optimization fails
Started By : DSVA
4 863 Jan 20th 3:24 pm
DSVA
How to fix the issue of error message "movecs_fragment: no. basis function mismatch" ?
Started By : Rangsiman
4 860 Jan 19th 7:33 pm
Rangsiman
Chelation energy
Started By : YuanqingWang
1 739 Jan 9th 7:22 am
Sean
Chelation energy
Started By : YuanqingWang
0 724 Jan 7th 5:41 pm
YuanqingWang
ZORA-NMR calculation did not go forward.
Started By : NWfmohri
0 679 Dec 29th 7:58 pm
NWfmohri
Euler propagator in rt_tddft
Started By : Bikash
2 858 Dec 28th 4:07 pm
Bikash
Magnus propagator rt_tddft
Started By : Bikash
0 619 Dec 28th 3:53 pm
Bikash
Symmetry breaking in ZORA-NMR calculations
Started By : NWfmohri
2 965 Dec 27th 12:30 am
NWfmohri
Singularity in Pulay matrix - what does this error means ?
Started By : Neo
3 751 Dec 23rd 7:34 am
Sean
degenerate HOMO-LUMO and symmetry
Started By : Jiachen
2 1557 Dec 9th 3:50 pm
Jiachen
Vibrational frequencies (comparison with Gaussian 09)
Started By : Vedran Ivanic
0 1200 Dec 2nd 7:41 am
Vedran Ivanic
Error message in "dft_3cincor"
Started By : Abende
3 925 Nov 29th 12:41 pm
Edoapra
NMR, ZORA, and SCF convergence
Started By : Wtransue
0 886 Nov 20th 5:57 am
Wtransue
User-friendly softwares for NWChem?
Started By : LonelySpooky
1 1026 Nov 18th 10:50 am
Edoapra
AO overlap for different geometries
Started By : Chemicalcraig
2 891 Nov 8th 11:27 am
Chemicalcraig
Hyperfine structure
Started By : Jacques
0 877 Oct 25th 9:25 am
Jacques
ZORA & Memory/Hard Disk Space Problems
Started By : Wtransue
1 1245 Oct 24th 2:46 pm
Edoapra

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