NWChem functionality

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Announcement's Replies Views Last Action
bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 4727 Jun 7th 3:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 6819 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
Does the NWCHEM support 'Hybrid coupled cluster methods based on the split virtual orbitals'?
Started By : Vladimir
0 2006 Dec 28th 1:06 am
Vladimir
COSMO output questions
Started By : Redmilps
4 3351 Dec 7th 1:29 pm
Seunmesele
2EORB in Mk-MRCCSD
Started By : Vladimir
2 1893 Dec 7th 6:46 am
Vladimir
Partial Occupancy NWPW Calculation
Started By : Kperkins
0 1682 Nov 17th 9:19 am
Kperkins
How to create Dummy centres with a grid but no basis
Started By : Logsdail
4 2314 Oct 31st 4:52 pm
Edoapra
Build as Shared Library
Started By : David M. Rogers
0 1714 Oct 22nd 5:44 am
David M. Rogers
Real time propagation with atomic basis
Started By : PZJuly
0 1862 Oct 17th 2:08 pm
PZJuly
Natural Orbital Analysis from mp2nos
Started By : David M. Rogers
0 1772 Oct 14th 8:02 am
David M. Rogers
RESP2 charges
Started By : Mpjohans
1 2236 Sep 19th 1:07 pm
P99
Radial integration
Started By : Bob79
0 1351 Sep 15th 9:54 am
Bob79
geometry optimization
Started By : Vitoversace
0 1465 Sep 4th 11:17 am
Vitoversace
fractional number of electrons with HF
Started By : Nazarov
9 2320 Jul 17th 6:56 pm
Nazarov
about dplot functionality in a rt-tddft job
Started By : Abagg
0 1236 Jul 17th 4:36 am
Abagg
"number of contraction max"
Started By : Chun-hung.wang
1 1500 Jul 16th 3:13 pm
Edoapra
2d Materials
Started By : Chuard
0 1431 Jul 10th 3:56 am
Chuard
Mo overlap.
Started By : Soumen
1 1988 Jul 1st 5:57 pm
Huub
disp_dimer_ch4 QA case needs update for dispersion correction
Started By : Mernst
3 1661 Jun 3rd 12:15 pm
Edoapra
Intrinsic Reaction Coordinate/Minimum Energy Pathway (MEPGS) Calculation
Started By : MSiebert
4 4143 May 24th 2:47 am
Vladimir
MP2 Gradient ERI Storage
Started By : MSalim
2 1573 May 20th 2:08 pm
Edoapra
Mass-weighted nuclear hessian units
Started By : Fern954
1 2263 May 9th 8:35 am
Zork
"Forces" on BQs: Can they be stored in the RTDB
Started By : Logsdail
2 1563 May 2nd 12:05 am
Logsdail
Generating sigma profiles from COSMO calculations
Started By : Vandhana16
1 1978 Apr 8th 12:24 pm
Huub
Plotting excited state densities
Started By : Cchang
0 1623 Apr 3rd 1:23 pm
Cchang
Python scripting custom relaxation cycle
Started By : Exbuhe
3 1885 Mar 28th 12:16 am
Exbuhe
Embedding Grid in EMBPOT for Frozen Embedding
Started By : Logsdail
1 1621 Mar 17th 9:07 am
Niri

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