Running NWChem

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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

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a molpro CCSD(t) calculation with BSSE correction and bond function input file to nwchem input
5 6416 Feb 7th 10:48 am
Bert
tddft
2 2362 Feb 5th 10:16 pm
Niri
How to select a geometry for restart
3 3073 Feb 1st 10:58 am
Bert
CPU load drops very low
7 3019 Jan 31st 12:57 pm
Guest -
MD sample run
1 1611 Jan 26th 4:54 am
Guest -
DFT caculation fail to Calculation failed to converge, someone help please
3 4741 Jan 5th 5:40 pm
Niri
MA error: MA_init: could not allocate xxxxxxxxxx bytes
5 7328 Dec 27th 12:58 pm
Guest -
Bad RI-MP2 correlation energies
1 2045 Dec 22nd 3:51 pm
Bert
driver: task_gradient failed
1 6223 Dec 14th 3:45 am
Marcindulak
junk files: what are they
3 3743 Dec 5th 8:59 am
Marcindulak
using old KS orbitals/densities from previous calculations
3 2840 Dec 2nd 5:27 pm
Bert
failed to locate shared region
2 2070 Dec 2nd 5:18 pm
Bert
scf: no. of closed-shell electrons is not even!
4 4776 Nov 24th 7:57 am
Marcindulak
Question on running NWCHem
4 2379 Nov 24th 1:13 am
Guest -
Can NWChem print Fock Matrix corresponding to an input Density Matrix
1 2284 Nov 23rd 9:38 am
Niri
Error?: CAMB3LYP and LC-DFT functionals within the spin-unrestricted TDDFT
2 4091 Nov 22nd 5:44 am
Guest -
Grid for exchange-correlation functionals
2 3439 Nov 19th 1:42 am
Neil
Symmetry fudging and degeneracy
1 3090 Nov 11th 2:29 pm
Bert
How to optimize unit cell and geometry using CAM-B3LYP with periodic boundary conditions?
1 2620 Nov 11th 2:25 pm
Bert
error during calculation of spin-spin coupling
1 2243 Nov 8th 9:52 am
Bert
NWChem 6.0 release - QA test issues
0 1768 Nov 4th 1:49 am
Guest -
file_prefix: insufficient space 30 error.
2 2650 Nov 3rd 4:36 am
Davis68
SCF convergence for post SCF calculations
1 2775 Nov 2nd 3:07 pm
Bert
How to do an unrestrained dft calculation
1 2498 Oct 31st 9:55 am
Guest -
Unresolved atom types in fragment
0 2782 Oct 21st 12:41 pm
Guest -

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