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 4793 Jun 7th 3:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 6887 Dec 14th 1:51 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 3240 Jul 17th 12:34 pm
Bert
MP2 charges
Started By : Guest -
13 5009 Jul 16th 2:19 pm
Bert
Adjusting the symmetry of the RTDB geometry
Started By : Demian
1 2067 Jul 16th 2:00 pm
Bert
Periodic systems
Started By : JimW
5 4771 Jun 14th 12:25 pm
Bert
PAW U basis set.
Started By : Davis68
0 1836 Jun 1st 7:59 am
Davis68
Freexing single coordinate geometry optimization
Started By : Guest -
4 2655 May 21st 5:26 am
Davis68
real-time TDDFT
Started By : Lihb734
2 2335 May 9th 5:43 pm
Lihb734
TDDFT Core states
Started By : Kuleszaa
5 3419 Apr 10th 1:42 pm
Niri
symmetry use in TDDFT
Started By : Goose99
1 2114 Apr 5th 8:55 am
Niri
Printing gradients for the scf hessian run
Started By : Jonathan
1 2156 Mar 12th 9:07 am
Bert
set mixang option
Started By : Zdm
1 2191 Mar 2nd 6:41 am
Niri
hybrid functionals with band
Started By : Jbaltrus
3 2533 Feb 7th 11:36 am
Bylaska
FREEZE atomic
Started By : Jbaltrus
1 2902 Feb 5th 9:18 pm
Niri
DFT Orbital Energies Output
Started By : Guest -
1 2891 Jan 27th 11:44 am
Bert
convergence threshold affected by property calculation
Started By : Guest -
5 3833 Jan 25th 11:49 am
Guest -
EOM-CCSD sample input file and Dipole moments of Excited states
Started By : Guest -
1 4163 Jan 25th 6:46 am
Guest -
fxc: calc_type-l3d logic wrong
Started By : Guest -
3 3167 Jan 13th 5:03 pm
Edoapra
geometry scanning problem
Started By : Maxabruzzi
1 2674 Dec 22nd 2:59 pm
Bert
Visualizing Unoccupied Orbitals
Started By : Lmadison
1 2708 Dec 22nd 2:54 pm
Bert
Some beginners questions
Started By : Bob79
2 2462 Dec 7th 12:58 am
Bob79
BSSE error
Started By : Guest -
8 5195 Nov 21st 8:43 am
Marcindulak
Conformational search
Started By : Guest -
1 2660 Oct 14th 9:01 am
Bert
Lowdin population analysis
Started By : Cchang
13 7740 Oct 7th 2:32 pm
Cchang
Superdelocalizability functionality
Started By : Jontyzack
1 2353 Sep 7th 12:52 pm
Bert
Foster-Boys Orbital Localization
Started By : Alessandro.chiesa
3 4317 Sep 6th 8:46 am
Bert

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