NWChem functionality


Announcement's Replies Views Last Action
bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
 0 9997 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
 0 12336 Dec 14th 2:51 pm
Edoapra

Jump to page 1Prev 256789101112Next 25Last
Thread Title Replies Views Last Action
mkccsd geometry optimization
 2 2262 Feb 12th 7:03 pm
Vladimir
NWPW calculation for Mg 2+
 0 1786 Feb 11th 8:06 am
Btam125
Parameters extraction from NWChem output
 0 1703 Feb 3rd 10:58 am
KhunWasut
How to get One- and Two-particle density matrices out of non-MCSCF calculations?
 2 2362 Jan 24th 8:49 am
Jhammond
One electron overlap integrals
 3 2351 Jan 22nd 3:14 pm
ATenderholt
COOP Diagram
 0 2030 Jan 21st 12:24 pm
Kperkins
dispersion-corrected plane-wave dft
 0 2013 Jan 20th 7:48 am
Ivo
BSSE calculation query
 0 2077 Jan 15th 12:07 pm
Neo
Does the NWCHEM support 'Hybrid coupled cluster methods based on the split virtual orbitals'?
 0 2100 Dec 28th 2:06 am
Vladimir
COSMO output questions
 4 3494 Dec 7th 2:29 pm
Seunmesele
2EORB in Mk-MRCCSD
 2 2001 Dec 7th 7:46 am
Vladimir
Partial Occupancy NWPW Calculation
 0 1789 Nov 17th 10:19 am
Kperkins
How to create Dummy centres with a grid but no basis
 4 2433 Oct 31st 5:52 pm
Edoapra
Build as Shared Library
 0 1898 Oct 22nd 6:44 am
David M. Rogers
Real time propagation with atomic basis
 0 1944 Oct 17th 3:08 pm
PZJuly
Natural Orbital Analysis from mp2nos
 0 1871 Oct 14th 9:02 am
David M. Rogers
RESP2 charges
 1 2396 Sep 19th 2:07 pm
P99
Radial integration
 0 1446 Sep 15th 10:54 am
Bob79
geometry optimization
 0 1557 Sep 4th 12:17 pm
Vitoversace
fractional number of electrons with HF
 9 2436 Jul 17th 7:56 pm
Nazarov
about dplot functionality in a rt-tddft job
 0 1334 Jul 17th 5:36 am
Abagg
"number of contraction max"
 1 1597 Jul 16th 4:13 pm
Edoapra
2d Materials
 0 1532 Jul 10th 4:56 am
Chuard
Mo overlap.
 1 2158 Jul 1st 6:57 pm
Huub
disp_dimer_ch4 QA case needs update for dispersion correction
 3 1776 Jun 3rd 1:15 pm
Edoapra
Intrinsic Reaction Coordinate/Minimum Energy Pathway (MEPGS) Calculation
 4 4360 May 24th 3:47 am
Vladimir

Forum >> NWChem's corner >> NWChem functionality
Jump to page 1Prev 256789101112Next 25Last