Running NWChem

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 1712 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
driver: task_gradient failed
Started By : Asanchez
1 5091 Dec 14th 2:45 am
Marcindulak
junk files: what are they
Started By : Marcindulak
3 3224 Dec 5th 7:59 am
Marcindulak
using old KS orbitals/densities from previous calculations
Started By : Adampelzer
3 2524 Dec 2nd 4:27 pm
Bert
failed to locate shared region
Started By : Guest -
2 1801 Dec 2nd 4:18 pm
Bert
scf: no. of closed-shell electrons is not even!
Started By : Guest -
4 4177 Nov 24th 6:57 am
Marcindulak
Question on running NWCHem
Started By : Guest -
4 2087 Nov 24th 12:13 am
Guest -
Can NWChem print Fock Matrix corresponding to an input Density Matrix
Started By : Guest -
1 1998 Nov 23rd 8:38 am
Niri
Error?: CAMB3LYP and LC-DFT functionals within the spin-unrestricted TDDFT
Started By : Guest -
2 3694 Nov 22nd 4:44 am
Guest -
Grid for exchange-correlation functionals
Started By : Neil
2 3100 Nov 19th 12:42 am
Neil
Symmetry fudging and degeneracy
Started By : Guest -
1 2737 Nov 11th 1:29 pm
Bert
How to optimize unit cell and geometry using CAM-B3LYP with periodic boundary conditions?
Started By : Guest -
1 2322 Nov 11th 1:25 pm
Bert
error during calculation of spin-spin coupling
Started By : Guest -
1 1975 Nov 8th 8:52 am
Bert
NWChem 6.0 release - QA test issues
Started By : Guest -
0 1566 Nov 4th 12:49 am
Guest -
file_prefix: insufficient space 30 error.
Started By : Davis68
2 2215 Nov 3rd 3:36 am
Davis68
SCF convergence for post SCF calculations
Started By : Detaylor
1 2447 Nov 2nd 2:07 pm
Bert
How to do an unrestrained dft calculation
Started By : Neil
1 2245 Oct 31st 8:55 am
Guest -
Unresolved atom types in fragment
Started By : Guest -
0 2378 Oct 21st 11:41 am
Guest -
Hang UP
Started By : Jarowski
0 1544 Oct 18th 4:05 am
Jarowski
Optimizing internal coordinates
Started By : Guest -
1 1911 Oct 11th 3:57 pm
Bert
TCE error ival=4 problem
Started By : Guest -
10 3222 Oct 10th 9:51 am
Bert
fatal error in geom_calc_dihedral
Started By : Zhangjason
1 1674 Oct 5th 12:34 pm
Huub van Dam
basis set for Vanadium
Started By : Bock788
1 2025 Oct 5th 11:52 am
Bert
6-311g(3d,3p)
Started By : PhiJ
0 1959 Sep 19th 3:50 am
PhiJ
NWCHEM_BASIS_LIBRARY not defined in bin/nwdef.csh
Started By : Guest -
4 6299 Sep 15th 8:01 pm
Guest -
basis libraries in nwchem
Started By : Guest -
1 2552 Sep 2nd 2:11 pm
Bert
Convergence of LR-CCSD calculation
Started By : Vvgobre
2 1950 Aug 23rd 10:24 am
Vvgobre

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