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 25789101112Next 25Last
Thread Title Replies Views Last Action
Partial Occupancy NWPW Calculation
0 1855 Nov 17th 10:19 am
Kperkins
How to create Dummy centres with a grid but no basis
4 2509 Oct 31st 5:52 pm
Edoapra
Build as Shared Library
0 2033 Oct 22nd 6:44 am
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
0 1495 Sep 15th 10:54 am
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
Mo overlap.
1 2260 Jul 1st 6:57 pm
Huub
disp_dimer_ch4 QA case needs update for dispersion correction
3 1864 Jun 3rd 1:15 pm
Edoapra
Intrinsic Reaction Coordinate/Minimum Energy Pathway (MEPGS) Calculation
4 4528 May 24th 3:47 am
Vladimir
MP2 Gradient ERI Storage
2 1794 May 20th 3:08 pm
Edoapra
Mass-weighted nuclear hessian units
1 2465 May 9th 9:35 am
Zork
"Forces" on BQs: Can they be stored in the RTDB
2 1781 May 2nd 1:05 am
Logsdail
Generating sigma profiles from COSMO calculations
1 2203 Apr 8th 1:24 pm
Huub
Plotting excited state densities
0 1806 Apr 3rd 2:23 pm
Cchang
Python scripting custom relaxation cycle
3 2077 Mar 28th 1:16 am
Exbuhe
Embedding Grid in EMBPOT for Frozen Embedding
1 1781 Mar 17th 10:07 am
Niri
Ï?B97X-D ?
2 1856 Mar 10th 10:15 am
CoolEsza
TDDFT Transition densities
0 1655 Mar 10th 10:10 am
CoolEsza
Saving one and two electron integrals
1 1977 Mar 7th 1:02 pm
Edoapra
output exchange energy and potential at each grid point
1 2041 Mar 6th 4:37 pm
Huub

Forum >> NWChem's corner >> NWChem functionality
Jump to page 1Prev 25789101112Next 25Last