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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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
Does the TCE officially support QCISD(T)?
5 3198 Jul 14th 12:16 pm
Drhaney
How to obtain the gshift tensor
0 1559 Jul 10th 12:30 am
Cjinf0614
NEB Using Internal Coordinates?
3 2781 Jul 7th 6:48 am
Williamt
Time scaling of NWChem
0 1588 Jul 2nd 5:31 am
Ph1130835
Bond Breaking in MD
0 2272 Jun 22nd 5:49 am
Saeed1
User-defined External Potential
0 1374 Jun 22nd 12:29 am
Bob79
Hamiltonian Matrix
0 1388 Jun 15th 5:11 am
Ph1130835

Forum >> NWChem's corner >> NWChem functionality
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