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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 1081 Dec 14th 2:51 pm
Edoapra

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Geometry/gradient orientation
Started By : Cgr
1 736 Feb 4th 5:20 pm
Rangsiman
Wondering about Unit conversion in RT-TDDFT
Started By : Rangsiman
2 484 Feb 4th 10:29 am
Rangsiman
Exchange potential at each grid point.
Started By : Bikash Patra
0 475 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
0 480 Jan 28th 9:27 am
Bikash Patra
problem " eafsize "
Started By : Lilabdb
2 2013 Jan 25th 3:10 pm
Yywalnut
Understanding the movecs file
Started By : Ytang
0 617 Jan 25th 10:25 am
Ytang
dplot got all zero densities
Started By : Ytang
2 595 Jan 24th 7:15 pm
Ytang
Problem in getting exchange energy of transition metals.
Started By : Bikash Patra
2 355 Jan 24th 10:32 am
Bikash Patra
CDFT fails with error message "CDFT: Unable to improve the multipliers"
Started By : Rangsiman
1 513 Jan 20th 9:30 pm
Rangsiman
MP2: Counterpoise corrected geometry optimization fails
Started By : DSVA
4 565 Jan 20th 3:24 pm
DSVA
How to fix the issue of error message "movecs_fragment: no. basis function mismatch" ?
Started By : Rangsiman
4 566 Jan 19th 7:33 pm
Rangsiman
ZORA in nwchem
Started By : Guest -
4 3642 Jan 17th 3:55 am
JLV
Chelation energy
Started By : YuanqingWang
1 480 Jan 9th 7:22 am
Sean
Chelation energy
Started By : YuanqingWang
0 468 Jan 7th 5:41 pm
YuanqingWang
ZORA-NMR calculation did not go forward.
Started By : NWfmohri
0 451 Dec 29th 7:58 pm
NWfmohri
Euler propagator in rt_tddft
Started By : Bikash
2 614 Dec 28th 4:07 pm
Bikash
Magnus propagator rt_tddft
Started By : Bikash
0 408 Dec 28th 3:53 pm
Bikash
Symmetry breaking in ZORA-NMR calculations
Started By : NWfmohri
2 634 Dec 27th 12:30 am
NWfmohri
Singularity in Pulay matrix - what does this error means ?
Started By : Neo
3 450 Dec 23rd 7:34 am
Sean
degenerate HOMO-LUMO and symmetry
Started By : Jiachen
2 1004 Dec 9th 3:50 pm
Jiachen
Vibrational frequencies (comparison with Gaussian 09)
Started By : Vedran Ivanic
0 787 Dec 2nd 7:41 am
Vedran Ivanic
Error message in "dft_3cincor"
Started By : Abende
3 696 Nov 29th 12:41 pm
Edoapra
NMR, ZORA, and SCF convergence
Started By : Wtransue
0 584 Nov 20th 5:57 am
Wtransue
User-friendly softwares for NWChem?
Started By : LonelySpooky
1 758 Nov 18th 10:50 am
Edoapra
AO overlap for different geometries
Started By : Chemicalcraig
2 611 Nov 8th 11:27 am
Chemicalcraig

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