NWChem functionality

Announcement's	Replies	Views	Last Action
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

Jump to page 1Prev 256789101112Next 25Last

Thread Title	Replies	Views	Last Action
data distribution and work distribution	0	1794	Mar 9th 9:13 am Oleandro
NBO functionality	0	2188	Feb 13th 3:14 am Mpol
mkccsd geometry optimization	2	2350	Feb 12th 7:03 pm Vladimir
NWPW calculation for Mg 2+	0	1847	Feb 11th 8:06 am Btam125
Parameters extraction from NWChem output	0	1765	Feb 3rd 10:58 am KhunWasut
How to get One- and Two-particle density matrices out of non-MCSCF calculations?	2	2455	Jan 24th 8:49 am Jhammond
One electron overlap integrals	3	2430	Jan 22nd 3:14 pm ATenderholt
COOP Diagram	0	2100	Jan 21st 12:24 pm Kperkins
dispersion-corrected plane-wave dft	0	2073	Jan 20th 7:48 am Ivo
BSSE calculation query	0	2210	Jan 15th 12:07 pm Neo
Does the NWCHEM support 'Hybrid coupled cluster methods based on the split virtual orbitals'?	0	2177	Dec 28th 2:06 am Vladimir
COSMO output questions	4	3581	Dec 7th 2:29 pm Seunmesele
2EORB in Mk-MRCCSD	2	2064	Dec 7th 7:46 am Vladimir
Partial Occupancy NWPW Calculation	0	1854	Nov 17th 10:19 am Kperkins
How to create Dummy centres with a grid but no basis	4	2508	Oct 31st 5:52 pm Edoapra
Build as Shared Library	0	2032	Oct 22nd 6:44 am David M. Rogers
Real time propagation with atomic basis	0	2012	Oct 17th 3:08 pm PZJuly
Natural Orbital Analysis from mp2nos	0	1951	Oct 14th 9:02 am David M. Rogers
RESP2 charges	1	2512	Sep 19th 2:07 pm P99
Radial integration	0	1494	Sep 15th 10:54 am Bob79
geometry optimization	0	1615	Sep 4th 12:17 pm Vitoversace
fractional number of electrons with HF	9	2505	Jul 17th 7:56 pm Nazarov
about dplot functionality in a rt-tddft job	0	1402	Jul 17th 5:36 am Abagg
"number of contraction max"	1	1690	Jul 16th 4:13 pm Edoapra
2d Materials	0	1614	Jul 10th 4:56 am Chuard

Forum >> NWChem's corner >> NWChem functionality

Jump to page 1Prev 256789101112Next 25Last