NWChem functionality

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Topics related to current and future functionality of NWChem
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Announcement's Replies Views Last Action
Third release candidate for NWChem 6.8 available
Started By : Edoapra
7 349 Dec 3rd 3:06 pm
Edoapra
Bug in Raman code
Started By : Sean
0 2051 Feb 2nd 5:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
5 2177 Jan 28th 1:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5665 Oct 20th 3:12 pm
Edoapra

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Thread Title Replies Views Last Action
Freezing Core orbitals in DFT calculation?
Started By : Bunnyslayerz
6 3176 Nov 5th 4:06 pm
Edoapra
undocumented: DFT virtual spectrum vspec
Started By : Mernst
3 1738 Oct 25th 10:58 am
Mlundie
TD-DFT - units of transition moment
Started By : Mlundie
0 611 Oct 24th 12:37 am
Mlundie
Charged interstitial atom
Started By : AlexanderLV
6 1279 Sep 15th 11:51 pm
AlexanderLV
Is GIAO implemented in optical rotation with any gauge representation?
Started By : Kyle
1 689 Sep 10th 4:21 pm
Niri
nwmolden.F
Started By : Vladimir
2 948 Sep 8th 2:17 pm
Jhammond
Trajectory Conversion
Started By : Saeed1
0 852 Aug 8th 5:23 am
Saeed1
DFT Broken-symmetry for molecules with multiple unpaired electrons
Started By : Dot matrix madness
4 2502 Jul 29th 12:29 pm
Edoapra
Applicability to metal coordinated azole transition state energies
Started By : Dek
0 798 Jul 26th 8:55 pm
Dek
Rotation Entropy for non-Abelian point group sym and CC-methods.
Started By : Vladimir
5 2045 Jul 15th 8:28 pm
Vladimir
Does the TCE officially support QCISD(T)?
Started By : Mernst
5 2305 Jul 14th 11:16 am
Drhaney
How to obtain the gshift tensor
Started By : Cjinf0614
0 905 Jul 9th 11:30 pm
Cjinf0614
NEB Using Internal Coordinates?
Started By : Rpmuller
3 2108 Jul 7th 5:48 am
Williamt
Time scaling of NWChem
Started By : Ph1130835
0 895 Jul 2nd 4:31 am
Ph1130835
Bond Breaking in MD
Started By : Saeed1
0 766 Jun 22nd 4:49 am
Saeed1
User-defined External Potential
Started By : Bob79
0 654 Jun 21st 11:29 pm
Bob79
Hamiltonian Matrix
Started By : Ph1130835
0 735 Jun 15th 4:11 am
Ph1130835
Gaussian-N composite thermochemical methods
Started By : Drhaney
4 2740 May 31st 2:33 pm
Mernst
Adding a charge to a DFT calculation
Started By : Alessandro.chiesa
2 1648 May 7th 4:03 am
Dot matrix madness
Many, MANY imaginary modes
Started By : MSiebert
2 1612 Apr 29th 7:11 am
Pdpatel
xps simulation
Started By : Mottarello
2 2790 Apr 23rd 4:01 am
Amsilva
density fitting in TDDFT didn't work with symmetry
Started By : Vladimir
3 1321 Apr 7th 10:35 pm
Vladimir
Geometry optimization
Started By : Alessandro.chiesa
0 809 Apr 2nd 5:42 am
Alessandro.chiesa
Molecules with odd number of electrons
Started By : Alessandro.chiesa
0 762 Apr 1st 10:57 pm
Alessandro.chiesa
a
Started By : Saeed1
0 1426 Mar 16th 7:36 am
Saeed1

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