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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a
0 2064 Mar 16th 8:36 am
Saeed1
data distribution and work distribution
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Oleandro
NBO functionality
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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
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ATenderholt
COOP Diagram
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Kperkins
dispersion-corrected plane-wave dft
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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
How to create Dummy centres with a grid but no basis
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Edoapra
Build as Shared Library
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David M. Rogers
Real time propagation with atomic basis
0 2013 Oct 17th 3:08 pm
PZJuly
Natural Orbital Analysis from mp2nos
0 1952 Oct 14th 9:02 am
David M. Rogers
RESP2 charges
1 2513 Sep 19th 2:07 pm
P99
Radial integration
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Bob79
geometry optimization
0 1616 Sep 4th 12:17 pm
Vitoversace
fractional number of electrons with HF
9 2506 Jul 17th 7:56 pm
Nazarov
about dplot functionality in a rt-tddft job
0 1403 Jul 17th 5:36 am
Abagg
"number of contraction max"
1 1691 Jul 16th 4:13 pm
Edoapra
2d Materials
0 1615 Jul 10th 4:56 am
Chuard

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