NWChem functionality

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Topics related to current and future functionality of NWChem
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Announcement's Replies Views Last Action
bse.pnl.gov replaced by www.basissetexchange.org. Forum closed
Started By : Edoapra
0 274 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 2756 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
COSMO output questions
Started By : Redmilps
4 3215 Dec 7th 2:29 pm
Seunmesele
2EORB in Mk-MRCCSD
Started By : Vladimir
2 1788 Dec 7th 7:46 am
Vladimir
Partial Occupancy NWPW Calculation
Started By : Kperkins
0 1581 Nov 17th 10:19 am
Kperkins
How to create Dummy centres with a grid but no basis
Started By : Logsdail
4 2195 Oct 31st 5:52 pm
Edoapra
Build as Shared Library
Started By : David M. Rogers
0 1610 Oct 22nd 6:44 am
David M. Rogers
Real time propagation with atomic basis
Started By : PZJuly
0 1764 Oct 17th 3:08 pm
PZJuly
Natural Orbital Analysis from mp2nos
Started By : David M. Rogers
0 1670 Oct 14th 9:02 am
David M. Rogers
RESP2 charges
Started By : Mpjohans
1 2108 Sep 19th 2:07 pm
P99
Radial integration
Started By : Bob79
0 1244 Sep 15th 10:54 am
Bob79
geometry optimization
Started By : Vitoversace
0 1359 Sep 4th 12:17 pm
Vitoversace
fractional number of electrons with HF
Started By : Nazarov
9 2182 Jul 17th 7:56 pm
Nazarov
about dplot functionality in a rt-tddft job
Started By : Abagg
0 1140 Jul 17th 5:36 am
Abagg
"number of contraction max"
Started By : Chun-hung.wang
1 1390 Jul 16th 4:13 pm
Edoapra
2d Materials
Started By : Chuard
0 1340 Jul 10th 4:56 am
Chuard
Mo overlap.
Started By : Soumen
1 1854 Jul 1st 6:57 pm
Huub
disp_dimer_ch4 QA case needs update for dispersion correction
Started By : Mernst
3 1563 Jun 3rd 1:15 pm
Edoapra
Intrinsic Reaction Coordinate/Minimum Energy Pathway (MEPGS) Calculation
Started By : MSiebert
4 3967 May 24th 3:47 am
Vladimir
MP2 Gradient ERI Storage
Started By : MSalim
2 1465 May 20th 3:08 pm
Edoapra
Mass-weighted nuclear hessian units
Started By : Fern954
1 2120 May 9th 9:35 am
Zork
"Forces" on BQs: Can they be stored in the RTDB
Started By : Logsdail
2 1432 May 2nd 1:05 am
Logsdail
Generating sigma profiles from COSMO calculations
Started By : Vandhana16
1 1848 Apr 8th 1:24 pm
Huub
Plotting excited state densities
Started By : Cchang
0 1524 Apr 3rd 2:23 pm
Cchang
Python scripting custom relaxation cycle
Started By : Exbuhe
3 1788 Mar 28th 1:16 am
Exbuhe
Embedding Grid in EMBPOT for Frozen Embedding
Started By : Logsdail
1 1517 Mar 17th 10:07 am
Niri
¤?B97X-D ?
Started By : CoolEsza
2 1590 Mar 10th 10:15 am
CoolEsza
TDDFT Transition densities
Started By : CoolEsza
0 1333 Mar 10th 10:10 am
CoolEsza

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