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
Locked Sticky: Website shutting down. Moving forum to google groups
Started By : Edoapra
0 1013 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
Started By : Edoapra
0 13319 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
NBO functionality
Started By : Mpol
0 2155 Feb 13th 3:14 am
Mpol
mkccsd geometry optimization
Started By : Sokovyty
2 2298 Feb 12th 7:03 pm
Vladimir
NWPW calculation for Mg 2+
Started By : Btam125
0 1811 Feb 11th 8:06 am
Btam125
Parameters extraction from NWChem output
Started By : KhunWasut
0 1729 Feb 3rd 10:58 am
KhunWasut
How to get One- and Two-particle density matrices out of non-MCSCF calculations?
Started By : Frank
2 2406 Jan 24th 8:49 am
Jhammond
One electron overlap integrals
Started By : ATenderholt
3 2383 Jan 22nd 3:14 pm
ATenderholt
COOP Diagram
Started By : Kperkins
0 2061 Jan 21st 12:24 pm
Kperkins
dispersion-corrected plane-wave dft
Started By : Ivo
0 2040 Jan 20th 7:48 am
Ivo
BSSE calculation query
Started By : Neo
0 2148 Jan 15th 12:07 pm
Neo
Does the NWCHEM support 'Hybrid coupled cluster methods based on the split virtual orbitals'?
Started By : Vladimir
0 2129 Dec 28th 2:06 am
Vladimir
COSMO output questions
Started By : Redmilps
4 3537 Dec 7th 2:29 pm
Seunmesele
2EORB in Mk-MRCCSD
Started By : Vladimir
2 2023 Dec 7th 7:46 am
Vladimir
Partial Occupancy NWPW Calculation
Started By : Kperkins
0 1819 Nov 17th 10:19 am
Kperkins
How to create Dummy centres with a grid but no basis
Started By : Logsdail
4 2474 Oct 31st 5:52 pm
Edoapra
Build as Shared Library
Started By : David M. Rogers
0 1970 Oct 22nd 6:44 am
David M. Rogers
Real time propagation with atomic basis
Started By : PZJuly
0 1978 Oct 17th 3:08 pm
PZJuly
Natural Orbital Analysis from mp2nos
Started By : David M. Rogers
0 1901 Oct 14th 9:02 am
David M. Rogers
RESP2 charges
Started By : Mpjohans
1 2452 Sep 19th 2:07 pm
P99
Radial integration
Started By : Bob79
0 1469 Sep 15th 10:54 am
Bob79
geometry optimization
Started By : Vitoversace
0 1587 Sep 4th 12:17 pm
Vitoversace
fractional number of electrons with HF
Started By : Nazarov
9 2469 Jul 17th 7:56 pm
Nazarov
about dplot functionality in a rt-tddft job
Started By : Abagg
0 1362 Jul 17th 5:36 am
Abagg
"number of contraction max"
Started By : Chun-hung.wang
1 1639 Jul 16th 4:13 pm
Edoapra
2d Materials
Started By : Chuard
0 1572 Jul 10th 4:56 am
Chuard
Mo overlap.
Started By : Soumen
1 2218 Jul 1st 6:57 pm
Huub

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