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Locked Sticky: Anonymous posting on the NWChem forum has been disabled. Please create an account before posting.
Started By : Bert
0 1781 Feb 2nd 7:13 pm
Bert

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Thread Title Replies Views Last Action
MA error: MA_init: could not allocate xxxxxxxxxx bytes
Started By : Chiensh
5 601 Dec 27th 12:58 pm
Guest -
Bad RI-MP2 correlation energies
Started By : Shireham
1 312 Dec 22nd 3:51 pm
Bert
driver: task_gradient failed
Started By : Asanchez
1 331 Dec 14th 3:45 am
Marcindulak
junk files: what are they
Started By : Marcindulak
3 412 Dec 5th 8:59 am
Marcindulak
using old KS orbitals/densities from previous calculations
Started By : Adampelzer
3 311 Dec 2nd 5:27 pm
Bert
failed to locate shared region
Started By : Guest -
2 245 Dec 2nd 5:18 pm
Bert
warning: error on integrated density
Started By : Guest -
1 320 Dec 2nd 5:16 pm
Bert
scf: no. of closed-shell electrons is not even!
Started By : Guest -
4 516 Nov 24th 7:57 am
Marcindulak
Question on running NWCHem
Started By : Guest -
4 398 Nov 24th 1:13 am
Guest -
Can NWChem print Fock Matrix corresponding to an input Density Matrix
Started By : Guest -
1 231 Nov 23rd 9:38 am
Niri
Error?: CAMB3LYP and LC-DFT functionals within the spin-unrestricted TDDFT
Started By : Guest -
2 442 Nov 22nd 5:44 am
Guest -
Grid for exchange-correlation functionals
Started By : Neil
2 294 Nov 19th 1:42 am
Neil
Symmetry fudging and degeneracy
Started By : Guest -
1 260 Nov 11th 2:29 pm
Bert
How to optimize unit cell and geometry using CAM-B3LYP with periodic boundary conditions?
Started By : Guest -
1 298 Nov 11th 2:25 pm
Bert
error during calculation of spin-spin coupling
Started By : Guest -
1 228 Nov 8th 9:52 am
Bert
NWChem 6.0 release - QA test issues
Started By : Guest -
0 245 Nov 4th 1:49 am
Guest -
file_prefix: insufficient space 30 error.
Started By : Davis68
2 206 Nov 3rd 4:36 am
Davis68
SCF convergence for post SCF calculations
Started By : Detaylor
1 299 Nov 2nd 3:07 pm
Bert
How to do an unrestrained dft calculation
Started By : Neil
1 286 Oct 31st 9:55 am
Guest -
Unresolved atom types in fragment
Started By : Guest -
0 302 Oct 21st 12:41 pm
Guest -
Hang UP
Started By : Jarowski
0 338 Oct 18th 5:05 am
Jarowski
Optimizing internal coordinates
Started By : Guest -
1 277 Oct 11th 4:57 pm
Bert
TCE error ival=4 problem
Started By : Guest -
10 436 Oct 10th 10:51 am
Bert
fatal error in geom_calc_dihedral
Started By : Zhangjason
1 280 Oct 5th 1:34 pm
Huub van Dam
basis set for Vanadium
Started By : Bock788
1 247 Oct 5th 12:52 pm
Bert

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