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
0 480 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 2810 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
NWChem vs Gaussian energies
Started By : Clef
4 5421 Nov 21st 12:18 am
Clef
Band structure zero energy.
Started By : Davis68
0 1863 Nov 12th 1:41 pm
Davis68
set orbital occupation number
Started By : Tiechong
1 1984 Oct 30th 2:49 pm
Bert
spin-orbital potential
Started By : Zzdbl520
1 2099 Oct 29th 10:44 am
Bert
Potential energy distribution (PED)
Started By : Phosa
1 3785 Oct 26th 4:59 pm
Bert
Hrp versus Vrp in NWChem
Started By : Tiechong
1 2232 Oct 26th 4:42 pm
Bert
disp vdw 3 with BP86
Started By : Parksjm
3 4341 Oct 26th 4:37 pm
Bert
Thermodinamic analysis for Actinides
Started By : Gd
1 1915 Oct 17th 6:30 pm
Bert
TDDFT with meta functional
Started By : Lsjyppku
1 1734 Oct 11th 3:01 pm
Edoapra
Core energy
Started By : Chloe
3 2117 Sep 6th 9:03 pm
Niri
CPMD Atomic Charge Information
Started By : Dbinion
0 2091 Sep 6th 1:23 pm
Dbinion
Electron (and hole) transfer between two different Pi-conjugated molecules
Started By : Julien ide
2 2570 Sep 5th 3:26 pm
Bert
attachment/detachment plots?
Started By : Joshvw
1 2006 Sep 2nd 7:55 pm
Niri
TDDFT Excited State Mulliken Charge
Started By : Ezshay
1 1801 Sep 2nd 7:53 pm
Niri
NWChem and Python
Started By : Oseledets
2 2132 Sep 1st 5:57 am
Marcindulak
wB97X-D
Started By : Mef362
1 2736 Aug 23rd 11:21 am
Edoapra
Cmcm geometry failure after one energy calculation.
Started By : Davis68
1 2367 Aug 21st 3:00 pm
Bylaska
C240 benchmark
Started By : Simone.piccinin
0 1504 Aug 17th 8:34 am
Simone.piccinin
Charge Analysis after Car-Parrinello
Started By : Dbinion
0 1511 Aug 13th 1:18 pm
Dbinion
Maximum number of constraints in CDFT
Started By : Jtravers
9 2525 Aug 4th 12:45 pm
Jtravers
Ghost in geometry block with just ECP for DFT calculation
Started By : Logsdail
2 2241 Aug 4th 10:53 am
Logsdail
TDDFT and periodic boundary methods
Started By : Jbaltrus
1 1606 Aug 3rd 9:02 am
Bert
Calculation time
Started By : Dmitry
3 1991 Jul 19th 10:10 am
Bert
How to print full DFT MO Analysis (all bf contributions to each MO)
Started By : Jontyzack
1 3040 Jul 17th 1:34 pm
Bert
MP2 charges
Started By : Guest -
13 4834 Jul 16th 3:19 pm
Bert

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