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
polarizability calculation in nwchem
 1 1830 Jan 24th 6:20 pm
Edoapra
Multiple constained DFT
 0 1679 Jan 24th 1:46 am
Rui
Mixed Plane Wave and GTO basis sets
 1 1974 Jan 21st 6:35 pm
Edoapra
interface to external programs: casino
 0 2492 Jan 17th 5:00 am
Fulvio.ciriaco
CR-EOMCCSD(T) correction question
 1 2059 Jan 8th 10:34 am
Karol
EOM-CCSD converged to zero excitation energy
 2 1762 Jan 6th 8:58 pm
Louisgb
Extracting from NWChem ouput using python
 0 1513 Dec 27th 10:29 pm
Viktor
Testing for stability solutions.
 0 1580 Dec 25th 3:00 am
Viktor
B2PLYP and cgmin
 3 2398 Dec 10th 4:44 am
Vincent
analytic 2nds not ready for Becke-97D XC functionals
 1 1615 Dec 4th 10:30 am
Edoapra
Updating Python examples:
 1 2083 Nov 13th 1:59 pm
Edoapra
Constrained DFT
 1 2592 Nov 12th 10:35 am
Edoapra
dispersion correction in plane wave
 1 1752 Nov 1st 5:04 pm
Jbaltrus
Vibrational analysis for single atom
 2 2473 Nov 1st 3:19 am
Ivo
nwchem external electrostatic field clarifications
 0 2348 Oct 24th 11:48 am
Freephys
Basis projection
 6 3399 Oct 14th 10:27 am
Edoapra
IRC calculations
 4 4488 Oct 3rd 3:07 pm
Jbaltrus
Simple constrained DFT question
 0 1928 Sep 19th 5:37 pm
Heischodir
PSPW partial atoms
 0 1547 Sep 18th 5:59 pm
Dave
unimolecular and bimolecular rate constant calculations
 1 1807 Sep 16th 10:38 am
Edoapra
Time-limit
 1 1881 Sep 9th 12:10 pm
Edoapra
cdft & ET on nwchem 6.3
 0 1747 Aug 19th 12:54 pm
Sm00469
Implementation of PBE0 functional in NWCHEM
 5 3958 Aug 19th 12:53 pm
Zork
Verify the expression: C.transpose * S * C = I
 6 3041 Aug 12th 1:40 pm
Alexx
incomplete atomic overlap matrix output from "print "overlap" "
 0 2019 Aug 8th 5:49 pm
Alexx

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