NWChem functionality

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Announcement's Replies Views Last Action
bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 4727 Jun 7th 3:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 6819 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
Multiple charges question
Started By : Leena
0 861 Apr 19th 4:56 pm
Leena
Indirect Spin-Spin Coupling Tensors
Started By : Huangj3
0 1178 Mar 28th 3:43 pm
Huangj3
g-Shift Tensor (in ppm)
Started By : Huangj3
0 1179 Mar 28th 1:25 pm
Huangj3
Multipole derivatives in nwchem
Started By : Dnguyen
0 1054 Mar 8th 9:51 am
Dnguyen
Conformational Searches
Started By : Gayverjr
0 992 Feb 27th 9:39 pm
Gayverjr
GCP - geometrical counterpoise correction
Started By : Contra
0 1495 Feb 10th 6:40 am
Contra
Feature request: write entropy to RTDB
Started By : Drhaney
1 1119 Feb 8th 9:25 am
Edoapra
COSMO_Intialize: goem_cart_get_failed.
Started By : Bmatson
2 1610 Dec 9th 7:21 pm
Edoapra
Cosmo Initialization
Started By : Tsenf
2 2691 Dec 3rd 2:20 pm
Tsenf
Initial velocities in QMD
Started By : Fabio
1 1190 Nov 30th 9:20 am
Sean
Restarting CCSDT?
Started By : Louisgb
2 1159 Nov 28th 10:29 pm
Jhammond
tddft with background point charges
Started By : Zzdbl520
3 1281 Nov 24th 10:24 pm
Zzdbl520
NWchem print hessian during qmd
Started By : Fabio
1 1313 Nov 16th 8:38 am
Sean
Relativistic NMR calculations
Started By : FPerras
0 1448 Nov 12th 1:43 pm
FPerras
providing MO vec guesses
Started By : Kshrest
1 1744 Nov 9th 4:12 am
Yoge
Freezing Core orbitals in DFT calculation?
Started By : Bunnyslayerz
6 4141 Nov 5th 4:06 pm
Edoapra
undocumented: DFT virtual spectrum vspec
Started By : Mernst
3 2326 Oct 25th 10:58 am
Mlundie
TD-DFT - units of transition moment
Started By : Mlundie
0 1055 Oct 24th 12:37 am
Mlundie
Charged interstitial atom
Started By : AlexanderLV
6 2007 Sep 15th 11:51 pm
AlexanderLV
Is GIAO implemented in optical rotation with any gauge representation?
Started By : Kyle
1 1067 Sep 10th 4:21 pm
Niri
nwmolden.F
Started By : Vladimir
2 1898 Sep 8th 2:17 pm
Jhammond
Trajectory Conversion
Started By : Saeed1
0 1333 Aug 8th 5:23 am
Saeed1
DFT Broken-symmetry for molecules with multiple unpaired electrons
Started By : Dot matrix madness
4 3471 Jul 29th 12:29 pm
Edoapra
Applicability to metal coordinated azole transition state energies
Started By : Dek
0 1246 Jul 26th 8:55 pm
Dek
Rotation Entropy for non-Abelian point group sym and CC-methods.
Started By : Vladimir
5 2674 Jul 15th 8:28 pm
Vladimir

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