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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Thread Title Replies Views Last Action
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
a
0 2064 Mar 16th 8:36 am
Saeed1
data distribution and work distribution
0 1795 Mar 9th 9:13 am
Oleandro
NBO functionality
0 2189 Feb 13th 3:14 am
Mpol
mkccsd geometry optimization
2 2351 Feb 12th 7:03 pm
Vladimir
NWPW calculation for Mg 2+
0 1848 Feb 11th 8:06 am
Btam125
Parameters extraction from NWChem output
0 1766 Feb 3rd 10:58 am
KhunWasut
How to get One- and Two-particle density matrices out of non-MCSCF calculations?
2 2456 Jan 24th 8:49 am
Jhammond
One electron overlap integrals
3 2431 Jan 22nd 3:14 pm
ATenderholt
COOP Diagram
0 2101 Jan 21st 12:24 pm
Kperkins
dispersion-corrected plane-wave dft
0 2074 Jan 20th 7:48 am
Ivo
BSSE calculation query
0 2211 Jan 15th 12:07 pm
Neo
Does the NWCHEM support 'Hybrid coupled cluster methods based on the split virtual orbitals'?
0 2178 Dec 28th 2:06 am
Vladimir
COSMO output questions
4 3582 Dec 7th 2:29 pm
Seunmesele
2EORB in Mk-MRCCSD
2 2065 Dec 7th 7:46 am
Vladimir
Partial Occupancy NWPW Calculation
0 1855 Nov 17th 10:19 am
Kperkins

Forum >> NWChem's corner >> NWChem functionality
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