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 3365 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 5448 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
How to print full DFT MO Analysis (all bf contributions to each MO)
Started By : Jontyzack
1 3170 Jul 17th 1:34 pm
Bert
MP2 charges
Started By : Guest -
13 4956 Jul 16th 3:19 pm
Bert
Adjusting the symmetry of the RTDB geometry
Started By : Demian
1 2044 Jul 16th 3:00 pm
Bert
Periodic systems
Started By : JimW
5 4700 Jun 14th 1:25 pm
Bert
PAW U basis set.
Started By : Davis68
0 1813 Jun 1st 8:59 am
Davis68
Freexing single coordinate geometry optimization
Started By : Guest -
4 2632 May 21st 6:26 am
Davis68
real-time TDDFT
Started By : Lihb734
2 2310 May 9th 6:43 pm
Lihb734
TDDFT Core states
Started By : Kuleszaa
5 3368 Apr 10th 2:42 pm
Niri
symmetry use in TDDFT
Started By : Goose99
1 2082 Apr 5th 9:55 am
Niri
Printing gradients for the scf hessian run
Started By : Jonathan
1 2131 Mar 12th 10:07 am
Bert
set mixang option
Started By : Zdm
1 2165 Mar 2nd 7:41 am
Niri
hybrid functionals with band
Started By : Jbaltrus
3 2506 Feb 7th 12:36 pm
Bylaska
FREEZE atomic
Started By : Jbaltrus
1 2872 Feb 5th 10:18 pm
Niri
DFT Orbital Energies Output
Started By : Guest -
1 2868 Jan 27th 12:44 pm
Bert
convergence threshold affected by property calculation
Started By : Guest -
5 3783 Jan 25th 12:49 pm
Guest -
EOM-CCSD sample input file and Dipole moments of Excited states
Started By : Guest -
1 4135 Jan 25th 7:46 am
Guest -
fxc: calc_type-l3d logic wrong
Started By : Guest -
3 3129 Jan 13th 6:03 pm
Edoapra
geometry scanning problem
Started By : Maxabruzzi
1 2647 Dec 22nd 3:59 pm
Bert
Visualizing Unoccupied Orbitals
Started By : Lmadison
1 2687 Dec 22nd 3:54 pm
Bert
Some beginners questions
Started By : Bob79
2 2426 Dec 7th 1:58 am
Bob79
BSSE error
Started By : Guest -
8 5133 Nov 21st 9:43 am
Marcindulak
Conformational search
Started By : Guest -
1 2636 Oct 14th 10:01 am
Bert
Lowdin population analysis
Started By : Cchang
13 7618 Oct 7th 3:32 pm
Cchang
Superdelocalizability functionality
Started By : Jontyzack
1 2330 Sep 7th 1:52 pm
Bert
Foster-Boys Orbital Localization
Started By : Alessandro.chiesa
3 4227 Sep 6th 9:46 am
Bert

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