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 2589101112Next 25Last
Thread Title Replies Views Last Action
TEC with COSMO
0 1624 Feb 25th 12:35 pm
Sankh
NWChem Python: Is it possible to distribute processes and run 'task_gradient()' in parallel?
0 1568 Feb 24th 3:44 pm
KhunWasut
Energy component in DFT functionals
2 1653 Feb 19th 1:07 am
Kmh603
Estimation of Nuclear Overhauser Effect Limit
0 1755 Feb 16th 3:35 pm
Hhg
natural orbitals
5 3422 Feb 11th 7:13 am
Mark
Torsion Angle
0 1594 Feb 11th 1:38 am
Mark
Analytical Excited-State Gradients in Latest Build?
1 1618 Feb 10th 10:30 am
Niri
Constrained DFT (CDFT) with plane wave?
1 2134 Feb 5th 11:35 am
Huub
DPlot output
0 1652 Feb 3rd 3:54 pm
Perkinsj
C to Fortran via RTDB
0 1838 Jan 28th 4:41 pm
WillEverett
polarizability calculation in nwchem
1 1831 Jan 24th 6:20 pm
Edoapra
Multiple constained DFT
0 1680 Jan 24th 1:46 am
Rui
Mixed Plane Wave and GTO basis sets
1 1975 Jan 21st 6:35 pm
Edoapra
interface to external programs: casino
0 2493 Jan 17th 5:00 am
Fulvio.ciriaco
CR-EOMCCSD(T) correction question
1 2060 Jan 8th 10:34 am
Karol
EOM-CCSD converged to zero excitation energy
2 1763 Jan 6th 8:58 pm
Louisgb
Extracting from NWChem ouput using python
0 1514 Dec 27th 10:29 pm
Viktor
Testing for stability solutions.
0 1581 Dec 25th 3:00 am
Viktor
B2PLYP and cgmin
3 2399 Dec 10th 4:44 am
Vincent
analytic 2nds not ready for Becke-97D XC functionals
1 1616 Dec 4th 10:30 am
Edoapra
Updating Python examples:
1 2084 Nov 13th 1:59 pm
Edoapra
Constrained DFT
1 2593 Nov 12th 10:35 am
Edoapra
dispersion correction in plane wave
1 1753 Nov 1st 5:04 pm
Jbaltrus
Vibrational analysis for single atom
2 2474 Nov 1st 3:19 am
Ivo
nwchem external electrostatic field clarifications
0 2349 Oct 24th 11:48 am
Freephys

Forum >> NWChem's corner >> NWChem functionality
Jump to page 1Prev 2589101112Next 25Last