NWChem functionality

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
0 1715 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
0 13620 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Excited States energy
0 1196 Apr 19th 7:38 pm
Leena
Multiple charges question
0 1043 Apr 19th 5:56 pm
Leena
Indirect Spin-Spin Coupling Tensors
0 1388 Mar 28th 4:43 pm
Huangj3
g-Shift Tensor (in ppm)
0 1423 Mar 28th 2:25 pm
Huangj3
Multipole derivatives in nwchem
0 1226 Mar 8th 10:51 am
Dnguyen
Conformational Searches
0 1155 Feb 27th 10:39 pm
Gayverjr
GCP - geometrical counterpoise correction
0 1702 Feb 10th 7:40 am
Contra
Feature request: write entropy to RTDB
1 1301 Feb 8th 10:25 am
Edoapra
COSMO_Intialize: goem_cart_get_failed.
2 1782 Dec 9th 8:21 pm
Edoapra
Cosmo Initialization
2 3112 Dec 3rd 3:20 pm
Tsenf
Initial velocities in QMD
1 1355 Nov 30th 10:20 am
Sean
Restarting CCSDT?
2 1333 Nov 28th 11:29 pm
Jhammond
tddft with background point charges
3 1451 Nov 24th 11:24 pm
Zzdbl520
NWchem print hessian during qmd
1 1479 Nov 16th 9:38 am
Sean
Relativistic NMR calculations
0 1625 Nov 12th 2:43 pm
FPerras
providing MO vec guesses
1 1922 Nov 9th 5:12 am
Yoge
Freezing Core orbitals in DFT calculation?
6 4448 Nov 5th 5:06 pm
Edoapra
undocumented: DFT virtual spectrum vspec
3 2606 Oct 25th 11:58 am
Mlundie
TD-DFT - units of transition moment
0 1222 Oct 24th 1:37 am
Mlundie
Charged interstitial atom
6 2319 Sep 16th 12:51 am
AlexanderLV
Is GIAO implemented in optical rotation with any gauge representation?
1 1232 Sep 10th 5:21 pm
Niri
nwmolden.F
2 2089 Sep 8th 3:17 pm
Jhammond
Trajectory Conversion
0 1504 Aug 8th 6:23 am
Saeed1
DFT Broken-symmetry for molecules with multiple unpaired electrons
4 3799 Jul 29th 1:29 pm
Edoapra
Applicability to metal coordinated azole transition state energies
0 1408 Jul 26th 9:55 pm
Dek
Rotation Entropy for non-Abelian point group sym and CC-methods.
5 2906 Jul 15th 9:28 pm
Vladimir

Forum >> NWChem's corner >> NWChem functionality
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