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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 447 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 2798 Dec 14th 2:51 pm
Edoapra

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Problem in getting exchange energy of transition metals.
Started By : Bikash Patra
2 567 Jan 24th 10:32 am
Bikash Patra
CDFT fails with error message "CDFT: Unable to improve the multipliers"
Started By : Rangsiman
1 793 Jan 20th 9:30 pm
Rangsiman
MP2: Counterpoise corrected geometry optimization fails
Started By : DSVA
4 833 Jan 20th 3:24 pm
DSVA
How to fix the issue of error message "movecs_fragment: no. basis function mismatch" ?
Started By : Rangsiman
4 838 Jan 19th 7:33 pm
Rangsiman
Chelation energy
Started By : YuanqingWang
1 717 Jan 9th 7:22 am
Sean
Chelation energy
Started By : YuanqingWang
0 707 Jan 7th 5:41 pm
YuanqingWang
ZORA-NMR calculation did not go forward.
Started By : NWfmohri
0 656 Dec 29th 7:58 pm
NWfmohri
Euler propagator in rt_tddft
Started By : Bikash
2 831 Dec 28th 4:07 pm
Bikash
Magnus propagator rt_tddft
Started By : Bikash
0 601 Dec 28th 3:53 pm
Bikash
Symmetry breaking in ZORA-NMR calculations
Started By : NWfmohri
2 936 Dec 27th 12:30 am
NWfmohri
Singularity in Pulay matrix - what does this error means ?
Started By : Neo
3 729 Dec 23rd 7:34 am
Sean
degenerate HOMO-LUMO and symmetry
Started By : Jiachen
2 1506 Dec 9th 3:50 pm
Jiachen
Vibrational frequencies (comparison with Gaussian 09)
Started By : Vedran Ivanic
0 1167 Dec 2nd 7:41 am
Vedran Ivanic
Error message in "dft_3cincor"
Started By : Abende
3 909 Nov 29th 12:41 pm
Edoapra
NMR, ZORA, and SCF convergence
Started By : Wtransue
0 866 Nov 20th 5:57 am
Wtransue
User-friendly softwares for NWChem?
Started By : LonelySpooky
1 1007 Nov 18th 10:50 am
Edoapra
AO overlap for different geometries
Started By : Chemicalcraig
2 876 Nov 8th 11:27 am
Chemicalcraig
Hyperfine structure
Started By : Jacques
0 856 Oct 25th 9:25 am
Jacques
ZORA & Memory/Hard Disk Space Problems
Started By : Wtransue
1 1199 Oct 24th 2:46 pm
Edoapra
lines of tension within a nanostructure
Started By : Afdemoura
2 721 Sep 12th 7:39 am
Afdemoura
theory vs sptheory
Started By : Bjhanson
3 761 Sep 7th 3:25 pm
Bjhanson
NMR using TPSS and TPSSh with ZORA
Started By : Danielreta
1 748 Sep 6th 8:47 am
Sean
Static electric fields
Started By : Cgladue
1 1114 Sep 2nd 8:57 am
Cgladue
Pipek-Mezey localization output is not documented
Started By : Den59
4 835 Aug 30th 11:57 am
Den59
How to use semiempirical methods?
Started By : Daniel Alher
0 1017 Aug 29th 10:39 pm
Daniel Alher

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