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
Bug in Raman code
Started By : Sean
0 1903 Feb 2nd 6:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
0 1968 Jan 28th 2:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5472 Oct 20th 4:12 pm
Edoapra

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Thread Title Replies Views Last Action
Trajectory Conversion
Started By : Saeed1
0 803 Aug 8th 6:23 am
Saeed1
DFT Broken-symmetry for molecules with multiple unpaired electrons
Started By : Dot matrix madness
4 2418 Jul 29th 1:29 pm
Edoapra
Applicability to metal coordinated azole transition state energies
Started By : Dek
0 759 Jul 26th 9:55 pm
Dek
Rotation Entropy for non-Abelian point group sym and CC-methods.
Started By : Vladimir
5 1994 Jul 15th 9:28 pm
Vladimir
Does the TCE officially support QCISD(T)?
Started By : Mernst
5 2259 Jul 14th 12:16 pm
Drhaney
How to obtain the gshift tensor
Started By : Cjinf0614
0 868 Jul 10th 12:30 am
Cjinf0614
NEB Using Internal Coordinates?
Started By : Rpmuller
3 2070 Jul 7th 6:48 am
Williamt
Time scaling of NWChem
Started By : Ph1130835
0 855 Jul 2nd 5:31 am
Ph1130835
Bond Breaking in MD
Started By : Saeed1
0 726 Jun 22nd 5:49 am
Saeed1
User-defined External Potential
Started By : Bob79
0 582 Jun 22nd 12:29 am
Bob79
Hamiltonian Matrix
Started By : Ph1130835
0 698 Jun 15th 5:11 am
Ph1130835
Gaussian-N composite thermochemical methods
Started By : Drhaney
4 2607 May 31st 3:33 pm
Mernst
Adding a charge to a DFT calculation
Started By : Alessandro.chiesa
2 1602 May 7th 5:03 am
Dot matrix madness
Many, MANY imaginary modes
Started By : MSiebert
2 1561 Apr 29th 8:11 am
Pdpatel
xps simulation
Started By : Mottarello
2 2715 Apr 23rd 5:01 am
Amsilva
density fitting in TDDFT didn't work with symmetry
Started By : Vladimir
3 1264 Apr 7th 11:35 pm
Vladimir
Geometry optimization
Started By : Alessandro.chiesa
0 753 Apr 2nd 6:42 am
Alessandro.chiesa
Molecules with odd number of electrons
Started By : Alessandro.chiesa
0 721 Apr 1st 11:57 pm
Alessandro.chiesa
a
Started By : Saeed1
0 1388 Mar 16th 8:36 am
Saeed1
data distribution and work distribution
Started By : Oleandro
0 1214 Mar 9th 9:13 am
Oleandro
NBO functionality
Started By : Mpol
0 1676 Feb 13th 3:14 am
Mpol
mkccsd geometry optimization
Started By : Sokovyty
2 1574 Feb 12th 7:03 pm
Vladimir
NWPW calculation for Mg 2+
Started By : Btam125
0 1246 Feb 11th 8:06 am
Btam125
Parameters extraction from NWChem output
Started By : KhunWasut
0 1241 Feb 3rd 10:58 am
KhunWasut
How to get One- and Two-particle density matrices out of non-MCSCF calculations?
Started By : Frank
2 1709 Jan 24th 8:49 am
Jhammond

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