NWChem functionality

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Announcement's Replies Views Last Action
bse.pnl.gov replaced by www.basissetexchange.org. Forum closed
Started By : Edoapra
0 298 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 2757 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
g-Shift Tensor (in ppm)
Started By : Huangj3
0 1017 Mar 28th 2:25 pm
Huangj3
Multipole derivatives in nwchem
Started By : Dnguyen
0 947 Mar 8th 10:51 am
Dnguyen
Conformational Searches
Started By : Gayverjr
0 879 Feb 27th 10:39 pm
Gayverjr
GCP - geometrical counterpoise correction
Started By : Contra
0 1351 Feb 10th 7:40 am
Contra
Feature request: write entropy to RTDB
Started By : Drhaney
1 984 Feb 8th 10:25 am
Edoapra
COSMO_Intialize: goem_cart_get_failed.
Started By : Bmatson
2 1490 Dec 9th 8:21 pm
Edoapra
Cosmo Initialization
Started By : Tsenf
2 2409 Dec 3rd 3:20 pm
Tsenf
Initial velocities in QMD
Started By : Fabio
1 1081 Nov 30th 10:20 am
Sean
Restarting CCSDT?
Started By : Louisgb
2 1042 Nov 28th 11:29 pm
Jhammond
tddft with background point charges
Started By : Zzdbl520
3 1175 Nov 24th 11:24 pm
Zzdbl520
NWchem print hessian during qmd
Started By : Fabio
1 1203 Nov 16th 9:38 am
Sean
Relativistic NMR calculations
Started By : FPerras
0 1331 Nov 12th 2:43 pm
FPerras
providing MO vec guesses
Started By : Kshrest
1 1631 Nov 9th 5:12 am
Yoge
Freezing Core orbitals in DFT calculation?
Started By : Bunnyslayerz
6 3948 Nov 5th 5:06 pm
Edoapra
undocumented: DFT virtual spectrum vspec
Started By : Mernst
3 2183 Oct 25th 11:58 am
Mlundie
TD-DFT - units of transition moment
Started By : Mlundie
0 961 Oct 24th 1:37 am
Mlundie
Charged interstitial atom
Started By : AlexanderLV
6 1881 Sep 16th 12:51 am
AlexanderLV
Is GIAO implemented in optical rotation with any gauge representation?
Started By : Kyle
1 971 Sep 10th 5:21 pm
Niri
nwmolden.F
Started By : Vladimir
2 1772 Sep 8th 3:17 pm
Jhammond
Trajectory Conversion
Started By : Saeed1
0 1223 Aug 8th 6:23 am
Saeed1
DFT Broken-symmetry for molecules with multiple unpaired electrons
Started By : Dot matrix madness
4 3273 Jul 29th 1:29 pm
Edoapra
Applicability to metal coordinated azole transition state energies
Started By : Dek
0 1152 Jul 26th 9:55 pm
Dek
Rotation Entropy for non-Abelian point group sym and CC-methods.
Started By : Vladimir
5 2553 Jul 15th 9:28 pm
Vladimir
Does the TCE officially support QCISD(T)?
Started By : Mernst
5 2801 Jul 14th 12:16 pm
Drhaney
How to obtain the gshift tensor
Started By : Cjinf0614
0 1248 Jul 10th 12:30 am
Cjinf0614

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