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

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Thread Title	Replies	Views	Last Action
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	3	2431	Jan 22nd 3:14 pm ATenderholt
COOP Diagram	0	2101	Jan 21st 12:24 pm Kperkins
dispersion-corrected plane-wave dft	0	2074	Jan 20th 7:48 am 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	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

Forum >> NWChem's corner >> NWChem functionality

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