NWChem functionality

Announcement's Replies Views Last Action
Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
 0 1715 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
 0 13620 Dec 14th 2:51 pm
Edoapra

Jump to page 1Prev 251112Next 25Last
Thread Title Replies Views Last Action
Cmcm geometry failure after one energy calculation.
 1 2623 Aug 21st 3:00 pm
Bylaska
C240 benchmark
 0 1696 Aug 17th 8:34 am
Simone.piccinin
Charge Analysis after Car-Parrinello
 0 1711 Aug 13th 1:18 pm
Dbinion
Maximum number of constraints in CDFT
 9 2729 Aug 4th 12:45 pm
Jtravers
Ghost in geometry block with just ECP for DFT calculation
 2 2512 Aug 4th 10:53 am
Logsdail
TDDFT and periodic boundary methods
 1 1834 Aug 3rd 9:02 am
Bert
Calculation time
 3 2190 Jul 19th 10:10 am
Bert
How to print full DFT MO Analysis (all bf contributions to each MO)
 1 3517 Jul 17th 1:34 pm
Bert
MP2 charges
 13 5237 Jul 16th 3:19 pm
Bert
Adjusting the symmetry of the RTDB geometry
 1 2231 Jul 16th 3:00 pm
Bert
Periodic systems
 5 5108 Jun 14th 1:25 pm
Bert
PAW U basis set.
 0 2012 Jun 1st 8:59 am
Davis68
Freexing single coordinate geometry optimization
 4 2800 May 21st 6:26 am
Davis68
real-time TDDFT
 2 2515 May 9th 6:43 pm
Lihb734
TDDFT Core states
 5 3649 Apr 10th 2:42 pm
Niri
symmetry use in TDDFT
 1 2273 Apr 5th 9:55 am
Niri
Printing gradients for the scf hessian run
 1 2309 Mar 12th 10:07 am
Bert
set mixang option
 1 2351 Mar 2nd 7:41 am
Niri
hybrid functionals with band
 3 2658 Feb 7th 12:36 pm
Bylaska
FREEZE atomic
 1 3079 Feb 5th 10:18 pm
Niri
DFT Orbital Energies Output
 1 3061 Jan 27th 12:44 pm
Bert
convergence threshold affected by property calculation
 5 4060 Jan 25th 12:49 pm
Guest -
EOM-CCSD sample input file and Dipole moments of Excited states
 1 4347 Jan 25th 7:46 am
Guest -
fxc: calc_type-l3d logic wrong
 3 3397 Jan 13th 6:03 pm
Edoapra
geometry scanning problem
 1 2843 Dec 22nd 3:59 pm
Bert
Visualizing Unoccupied Orbitals
 1 3049 Dec 22nd 3:54 pm
Bert

Forum >> NWChem's corner >> NWChem functionality
Jump to page 1Prev 251112Next 25Last