NWChem functionality

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Forum >> NWChem's corner >> NWChem functionality

Announcement's	Replies	Views	Last Action
Bug in Raman code Started By : Sean	0	1918	Feb 2nd 6:45 pm Sean
NWChem 6.6: bug in geometry optimization Started By : Edoapra	0	1991	Jan 28th 2:50 pm Edoapra
Sticky: NWChem 6.6 available for download Started By : Edoapra	0	5501	Oct 20th 4:12 pm Edoapra

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Thread Title	Replies	Views	Last Action
Parameters extraction from NWChem output Started By : KhunWasut	0	1242	Feb 3rd 10:58 am KhunWasut
How to get One- and Two-particle density matrices out of non-MCSCF calculations? Started By : Frank	2	1715	Jan 24th 8:49 am Jhammond
One electron overlap integrals Started By : ATenderholt	3	1691	Jan 22nd 3:14 pm ATenderholt
COOP Diagram Started By : Kperkins	0	1473	Jan 21st 12:24 pm Kperkins
dispersion-corrected plane-wave dft Started By : Ivo	0	1458	Jan 20th 7:48 am Ivo
BSSE calculation query Started By : Neo	0	1408	Jan 15th 12:07 pm Neo
Does the NWCHEM support 'Hybrid coupled cluster methods based on the split virtual orbitals'? Started By : Vladimir	0	1567	Dec 28th 2:06 am Vladimir
COSMO output questions Started By : Redmilps	4	2694	Dec 7th 2:29 pm Seunmesele
2EORB in Mk-MRCCSD Started By : Vladimir	2	1511	Dec 7th 7:46 am Vladimir
Partial Occupancy NWPW Calculation Started By : Kperkins	0	1278	Nov 17th 10:19 am Kperkins
How to create Dummy centres with a grid but no basis Started By : Logsdail	4	1813	Oct 31st 5:52 pm Edoapra
Build as Shared Library Started By : David M. Rogers	0	1333	Oct 22nd 6:44 am David M. Rogers
Real time propagation with atomic basis Started By : PZJuly	0	1372	Oct 17th 3:08 pm PZJuly
Natural Orbital Analysis from mp2nos Started By : David M. Rogers	0	1321	Oct 14th 9:02 am David M. Rogers
RESP2 charges Started By : Mpjohans	1	1676	Sep 19th 2:07 pm P99
Radial integration Started By : Bob79	0	789	Sep 15th 10:54 am Bob79
geometry optimization Started By : Vitoversace	0	1033	Sep 4th 12:17 pm Vitoversace
fractional number of electrons with HF Started By : Nazarov	9	1671	Jul 17th 7:56 pm Nazarov
about dplot functionality in a rt-tddft job Started By : Abagg	0	798	Jul 17th 5:36 am Abagg
"number of contraction max" Started By : Chun-hung.wang	1	989	Jul 16th 4:13 pm Edoapra
2d Materials Started By : Chuard	0	1015	Jul 10th 4:56 am Chuard
Mo overlap. Started By : Soumen	1	1248	Jul 1st 6:57 pm Huub
disp_dimer_ch4 QA case needs update for dispersion correction Started By : Mernst	3	1102	Jun 3rd 1:15 pm Edoapra
Intrinsic Reaction Coordinate/Minimum Energy Pathway (MEPGS) Calculation Started By : MSiebert	4	3188	May 24th 3:47 am Vladimir
MP2 Gradient ERI Storage Started By : MSalim	2	1146	May 20th 3:08 pm Edoapra

Forum >> NWChem's corner >> NWChem functionality

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