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: Website shutting down. Moving forum to google groups
Started By : Edoapra
0 1013 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
Started By : Edoapra
0 13319 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Cmcm geometry failure after one energy calculation.
Started By : Davis68
1 2589 Aug 21st 3:00 pm
Bylaska
C240 benchmark
Started By : Simone.piccinin
0 1664 Aug 17th 8:34 am
Simone.piccinin
Charge Analysis after Car-Parrinello
Started By : Dbinion
0 1673 Aug 13th 1:18 pm
Dbinion
Maximum number of constraints in CDFT
Started By : Jtravers
9 2704 Aug 4th 12:45 pm
Jtravers
Ghost in geometry block with just ECP for DFT calculation
Started By : Logsdail
2 2472 Aug 4th 10:53 am
Logsdail
TDDFT and periodic boundary methods
Started By : Jbaltrus
1 1794 Aug 3rd 9:02 am
Bert
Calculation time
Started By : Dmitry
3 2158 Jul 19th 10:10 am
Bert
How to print full DFT MO Analysis (all bf contributions to each MO)
Started By : Jontyzack
1 3480 Jul 17th 1:34 pm
Bert
MP2 charges
Started By : Guest -
13 5205 Jul 16th 3:19 pm
Bert
Adjusting the symmetry of the RTDB geometry
Started By : Demian
1 2196 Jul 16th 3:00 pm
Bert
Periodic systems
Started By : JimW
5 5054 Jun 14th 1:25 pm
Bert
PAW U basis set.
Started By : Davis68
0 1974 Jun 1st 8:59 am
Davis68
Freexing single coordinate geometry optimization
Started By : Guest -
4 2775 May 21st 6:26 am
Davis68
real-time TDDFT
Started By : Lihb734
2 2481 May 9th 6:43 pm
Lihb734
TDDFT Core states
Started By : Kuleszaa
5 3618 Apr 10th 2:42 pm
Niri
symmetry use in TDDFT
Started By : Goose99
1 2243 Apr 5th 9:55 am
Niri
Printing gradients for the scf hessian run
Started By : Jonathan
1 2287 Mar 12th 10:07 am
Bert
set mixang option
Started By : Zdm
1 2316 Mar 2nd 7:41 am
Niri
hybrid functionals with band
Started By : Jbaltrus
3 2628 Feb 7th 12:36 pm
Bylaska
FREEZE atomic
Started By : Jbaltrus
1 3047 Feb 5th 10:18 pm
Niri
DFT Orbital Energies Output
Started By : Guest -
1 3023 Jan 27th 12:44 pm
Bert
convergence threshold affected by property calculation
Started By : Guest -
5 4024 Jan 25th 12:49 pm
Guest -
EOM-CCSD sample input file and Dipole moments of Excited states
Started By : Guest -
1 4307 Jan 25th 7:46 am
Guest -
fxc: calc_type-l3d logic wrong
Started By : Guest -
3 3358 Jan 13th 6:03 pm
Edoapra
geometry scanning problem
Started By : Maxabruzzi
1 2808 Dec 22nd 3:59 pm
Bert

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