Running NWChem

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 25373839Next 25Last
Thread Title Replies Views Last Action
how to use ASE's nebcode and nwchem interface?
7 3867 Feb 8th 12:47 pm
Bert
nwchem 6.0: strange behaviour with input file argument
3 3519 Feb 8th 1:40 am
Ma t
a molpro CCSD(t) calculation with BSSE correction and bond function input file to nwchem input
5 6419 Feb 7th 10:48 am
Bert
tddft
2 2364 Feb 5th 10:16 pm
Niri
How to select a geometry for restart
3 3075 Feb 1st 10:58 am
Bert
CPU load drops very low
7 3021 Jan 31st 12:57 pm
Guest -
MD sample run
1 1613 Jan 26th 4:54 am
Guest -
DFT caculation fail to Calculation failed to converge, someone help please
3 4743 Jan 5th 5:40 pm
Niri
MA error: MA_init: could not allocate xxxxxxxxxx bytes
5 7330 Dec 27th 12:58 pm
Guest -
Bad RI-MP2 correlation energies
1 2047 Dec 22nd 3:51 pm
Bert
driver: task_gradient failed
1 6225 Dec 14th 3:45 am
Marcindulak
junk files: what are they
3 3745 Dec 5th 8:59 am
Marcindulak
using old KS orbitals/densities from previous calculations
3 2842 Dec 2nd 5:27 pm
Bert
failed to locate shared region
2 2072 Dec 2nd 5:18 pm
Bert
scf: no. of closed-shell electrons is not even!
4 4778 Nov 24th 7:57 am
Marcindulak
Question on running NWCHem
4 2381 Nov 24th 1:13 am
Guest -
Can NWChem print Fock Matrix corresponding to an input Density Matrix
1 2286 Nov 23rd 9:38 am
Niri
Error?: CAMB3LYP and LC-DFT functionals within the spin-unrestricted TDDFT
2 4093 Nov 22nd 5:44 am
Guest -
Grid for exchange-correlation functionals
2 3441 Nov 19th 1:42 am
Neil
Symmetry fudging and degeneracy
1 3092 Nov 11th 2:29 pm
Bert
How to optimize unit cell and geometry using CAM-B3LYP with periodic boundary conditions?
1 2622 Nov 11th 2:25 pm
Bert
error during calculation of spin-spin coupling
1 2245 Nov 8th 9:52 am
Bert
NWChem 6.0 release - QA test issues
0 1770 Nov 4th 1:49 am
Guest -
file_prefix: insufficient space 30 error.
2 2652 Nov 3rd 4:36 am
Davis68
SCF convergence for post SCF calculations
1 2777 Nov 2nd 3:07 pm
Bert

Forum >> NWChem's corner >> Running NWChem
Jump to page 1Prev 25373839Next 25Last