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
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 589 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
RESP2 charges
Started By : Mpjohans
1 1838 Sep 19th 2:07 pm
P99
Radial integration
Started By : Bob79
0 1013 Sep 15th 10:54 am
Bob79
geometry optimization
Started By : Vitoversace
0 1152 Sep 4th 12:17 pm
Vitoversace
fractional number of electrons with HF
Started By : Nazarov
9 1850 Jul 17th 7:56 pm
Nazarov
about dplot functionality in a rt-tddft job
Started By : Abagg
0 896 Jul 17th 5:36 am
Abagg
"number of contraction max"
Started By : Chun-hung.wang
1 1136 Jul 16th 4:13 pm
Edoapra
2d Materials
Started By : Chuard
0 1144 Jul 10th 4:56 am
Chuard
Mo overlap.
Started By : Soumen
1 1536 Jul 1st 6:57 pm
Huub
disp_dimer_ch4 QA case needs update for dispersion correction
Started By : Mernst
3 1345 Jun 3rd 1:15 pm
Edoapra
Intrinsic Reaction Coordinate/Minimum Energy Pathway (MEPGS) Calculation
Started By : MSiebert
4 3474 May 24th 3:47 am
Vladimir
MP2 Gradient ERI Storage
Started By : MSalim
2 1250 May 20th 3:08 pm
Edoapra
Mass-weighted nuclear hessian units
Started By : Fern954
1 1772 May 9th 9:35 am
Zork
"Forces" on BQs: Can they be stored in the RTDB
Started By : Logsdail
2 1226 May 2nd 1:05 am
Logsdail
Generating sigma profiles from COSMO calculations
Started By : Vandhana16
1 1520 Apr 8th 1:24 pm
Huub
Plotting excited state densities
Started By : Cchang
0 1303 Apr 3rd 2:23 pm
Cchang
Python scripting custom relaxation cycle
Started By : Exbuhe
3 1630 Mar 28th 1:16 am
Exbuhe
Embedding Grid in EMBPOT for Frozen Embedding
Started By : Logsdail
1 1284 Mar 17th 10:07 am
Niri
¤?B97X-D ?
Started By : CoolEsza
2 1394 Mar 10th 10:15 am
CoolEsza
TDDFT Transition densities
Started By : CoolEsza
0 1103 Mar 10th 10:10 am
CoolEsza
Saving one and two electron integrals
Started By : Kshrest
1 1329 Mar 7th 1:02 pm
Edoapra
output exchange energy and potential at each grid point
Started By : Shipenn
1 1490 Mar 6th 4:37 pm
Huub
Analytical Frequency for larger systems at Becke97-D/cc-pVTZ : ga_reorder: duplicate failed 0
Started By : Shilpinwchem
2 2284 Feb 27th 5:45 am
Shilpinwchem
TEC with COSMO
Started By : Sankh
0 1125 Feb 25th 12:35 pm
Sankh
NWChem Python: Is it possible to distribute processes and run 'task_gradient()' in parallel?
Started By : KhunWasut
0 1108 Feb 24th 3:44 pm
KhunWasut
Energy component in DFT functionals
Started By : Kmh603
2 1128 Feb 19th 1:07 am
Kmh603

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