NWChem functionality

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Announcement's Replies Views Last Action
bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 4680 Jun 7th 3:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 6768 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
Does the TCE officially support QCISD(T)?
Started By : Mernst
5 2932 Jul 14th 11:16 am
Drhaney
How to obtain the gshift tensor
Started By : Cjinf0614
0 1361 Jul 9th 11:30 pm
Cjinf0614
NEB Using Internal Coordinates?
Started By : Rpmuller
3 2621 Jul 7th 5:48 am
Williamt
Time scaling of NWChem
Started By : Ph1130835
0 1401 Jul 2nd 4:31 am
Ph1130835
Bond Breaking in MD
Started By : Saeed1
0 1217 Jun 22nd 4:49 am
Saeed1
User-defined External Potential
Started By : Bob79
0 1200 Jun 21st 11:29 pm
Bob79
Hamiltonian Matrix
Started By : Ph1130835
0 1215 Jun 15th 4:11 am
Ph1130835
Gaussian-N composite thermochemical methods
Started By : Drhaney
4 3930 May 31st 2:33 pm
Mernst
Adding a charge to a DFT calculation
Started By : Alessandro.chiesa
2 2245 May 7th 4:03 am
Dot matrix madness
Many, MANY imaginary modes
Started By : MSiebert
2 2385 Apr 29th 7:11 am
Pdpatel
xps simulation
Started By : Mottarello
2 3832 Apr 23rd 4:01 am
Amsilva
density fitting in TDDFT didn't work with symmetry
Started By : Vladimir
3 1859 Apr 7th 10:35 pm
Vladimir
Geometry optimization
Started By : Alessandro.chiesa
0 1338 Apr 2nd 5:42 am
Alessandro.chiesa
Molecules with odd number of electrons
Started By : Alessandro.chiesa
0 1366 Apr 1st 10:57 pm
Alessandro.chiesa
a
Started By : Saeed1
0 1855 Mar 16th 7:36 am
Saeed1
data distribution and work distribution
Started By : Oleandro
0 1653 Mar 9th 8:13 am
Oleandro
NBO functionality
Started By : Mpol
0 2024 Feb 13th 2:14 am
Mpol
mkccsd geometry optimization
Started By : Sokovyty
2 2142 Feb 12th 6:03 pm
Vladimir
NWPW calculation for Mg 2+
Started By : Btam125
0 1674 Feb 11th 7:06 am
Btam125
Parameters extraction from NWChem output
Started By : KhunWasut
0 1584 Feb 3rd 9:58 am
KhunWasut
How to get One- and Two-particle density matrices out of non-MCSCF calculations?
Started By : Frank
2 2199 Jan 24th 7:49 am
Jhammond
One electron overlap integrals
Started By : ATenderholt
3 2219 Jan 22nd 2:14 pm
ATenderholt
COOP Diagram
Started By : Kperkins
0 1914 Jan 21st 11:24 am
Kperkins
dispersion-corrected plane-wave dft
Started By : Ivo
0 1927 Jan 20th 6:48 am
Ivo
BSSE calculation query
Started By : Neo
0 1967 Jan 15th 11:07 am
Neo

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