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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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
Gaussian-N composite thermochemical methods
4 4280 May 31st 3:33 pm
Mernst
Adding a charge to a DFT calculation
2 2481 May 7th 5:03 am
Dot matrix madness
Many, MANY imaginary modes
2 2713 Apr 29th 8:11 am
Pdpatel
xps simulation
2 4208 Apr 23rd 5:01 am
Amsilva
density fitting in TDDFT didn't work with symmetry
3 2088 Apr 7th 11:35 pm
Vladimir
Geometry optimization
0 1530 Apr 2nd 6:42 am
Alessandro.chiesa
Molecules with odd number of electrons
0 1608 Apr 1st 11:57 pm
Alessandro.chiesa

Forum >> NWChem's corner >> NWChem functionality
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