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
Core energy
3 2369 Sep 6th 9:03 pm
Niri
CPMD Atomic Charge Information
0 2312 Sep 6th 1:23 pm
Dbinion
Electron (and hole) transfer between two different Pi-conjugated molecules
2 2873 Sep 5th 3:26 pm
Bert
attachment/detachment plots?
1 2213 Sep 2nd 7:55 pm
Niri
TDDFT Excited State Mulliken Charge
1 1965 Sep 2nd 7:53 pm
Niri
NWChem and Python
2 2443 Sep 1st 5:57 am
Marcindulak
wB97X-D
1 3028 Aug 23rd 11:21 am
Edoapra
Cmcm geometry failure after one energy calculation.
1 2626 Aug 21st 3:00 pm
Bylaska
C240 benchmark
0 1699 Aug 17th 8:34 am
Simone.piccinin
Charge Analysis after Car-Parrinello
0 1714 Aug 13th 1:18 pm
Dbinion
Maximum number of constraints in CDFT
9 2732 Aug 4th 12:45 pm
Jtravers
Ghost in geometry block with just ECP for DFT calculation
2 2515 Aug 4th 10:53 am
Logsdail
TDDFT and periodic boundary methods
1 1837 Aug 3rd 9:02 am
Bert
Calculation time
3 2193 Jul 19th 10:10 am
Bert
How to print full DFT MO Analysis (all bf contributions to each MO)
1 3520 Jul 17th 1:34 pm
Bert
MP2 charges
13 5240 Jul 16th 3:19 pm
Bert
Adjusting the symmetry of the RTDB geometry
1 2234 Jul 16th 3:00 pm
Bert
Periodic systems
5 5111 Jun 14th 1:25 pm
Bert
PAW U basis set.
0 2015 Jun 1st 8:59 am
Davis68
Freexing single coordinate geometry optimization
4 2803 May 21st 6:26 am
Davis68
real-time TDDFT
2 2518 May 9th 6:43 pm
Lihb734
TDDFT Core states
5 3652 Apr 10th 2:42 pm
Niri
symmetry use in TDDFT
1 2276 Apr 5th 9:55 am
Niri
Printing gradients for the scf hessian run
1 2312 Mar 12th 10:07 am
Bert
set mixang option
1 2354 Mar 2nd 7:41 am
Niri

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