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 4125 Jun 7th 3:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 6183 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
Plotting orbitals
Started By : Alessandro.chiesa
5 6410 Dec 5th 10:14 am
Bert
Wilson-Amos-Handy method for calculation of NMR shifts
Started By : Ohlincha
14 4143 Nov 26th 7:48 pm
Ohlincha
NWChem vs Gaussian energies
Started By : Clef
4 5667 Nov 20th 11:18 pm
Clef
Band structure zero energy.
Started By : Davis68
0 1927 Nov 12th 12:41 pm
Davis68
set orbital occupation number
Started By : Tiechong
1 2036 Oct 30th 1:49 pm
Bert
spin-orbital potential
Started By : Zzdbl520
1 2167 Oct 29th 9:44 am
Bert
Potential energy distribution (PED)
Started By : Phosa
1 3904 Oct 26th 3:59 pm
Bert
Hrp versus Vrp in NWChem
Started By : Tiechong
1 2310 Oct 26th 3:42 pm
Bert
disp vdw 3 with BP86
Started By : Parksjm
3 4503 Oct 26th 3:37 pm
Bert
Thermodinamic analysis for Actinides
Started By : Gd
1 1981 Oct 17th 5:30 pm
Bert
TDDFT with meta functional
Started By : Lsjyppku
1 1785 Oct 11th 2:01 pm
Edoapra
Core energy
Started By : Chloe
3 2176 Sep 6th 8:03 pm
Niri
CPMD Atomic Charge Information
Started By : Dbinion
0 2150 Sep 6th 12:23 pm
Dbinion
Electron (and hole) transfer between two different Pi-conjugated molecules
Started By : Julien ide
2 2664 Sep 5th 2:26 pm
Bert
attachment/detachment plots?
Started By : Joshvw
1 2066 Sep 2nd 6:55 pm
Niri
TDDFT Excited State Mulliken Charge
Started By : Ezshay
1 1854 Sep 2nd 6:53 pm
Niri
NWChem and Python
Started By : Oseledets
2 2201 Sep 1st 4:57 am
Marcindulak
wB97X-D
Started By : Mef362
1 2830 Aug 23rd 10:21 am
Edoapra
Cmcm geometry failure after one energy calculation.
Started By : Davis68
1 2453 Aug 21st 2:00 pm
Bylaska
C240 benchmark
Started By : Simone.piccinin
0 1548 Aug 17th 7:34 am
Simone.piccinin
Charge Analysis after Car-Parrinello
Started By : Dbinion
0 1567 Aug 13th 12:18 pm
Dbinion
Maximum number of constraints in CDFT
Started By : Jtravers
9 2597 Aug 4th 11:45 am
Jtravers
Ghost in geometry block with just ECP for DFT calculation
Started By : Logsdail
2 2316 Aug 4th 9:53 am
Logsdail
TDDFT and periodic boundary methods
Started By : Jbaltrus
1 1664 Aug 3rd 8:02 am
Bert
Calculation time
Started By : Dmitry
3 2043 Jul 19th 9:10 am
Bert

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