Running NWChem

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 1082 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
ARMCI error
Started By : Chloe
7 3184 Mar 1st 11:16 am
Bert
Problems with B3LYP-D3 frequency calculation
Started By : Stigrs
2 4731 Mar 1st 7:10 am
Stigrs
Error When Running DNTMC module
Started By : Wxu1024
5 2101 Feb 22nd 4:16 pm
Edoapra
0:0:dai_write_param: filename too long::: 97
Started By : Jbaltrus
5 3427 Feb 12th 6:54 am
Jbaltrus
TDDFT aborts
Started By : Jbaltrus
2 1600 Feb 12th 6:52 am
Jbaltrus
Segmentation Violation error for Cr2 PBE aug-cc-pvqz
Started By : Marcindulak
11 5680 Feb 9th 12:54 pm
Marcindulak
how to use ASE's nebcode and nwchem interface?
Started By : Guest -
7 3347 Feb 8th 12:47 pm
Bert
nwchem 6.0: strange behaviour with input file argument
Started By : Ma t
3 2970 Feb 8th 1:40 am
Ma t
a molpro CCSD(t) calculation with BSSE correction and bond function input file to nwchem input
Started By : Luyunpeng
5 5283 Feb 7th 10:48 am
Bert
tddft
Started By : Guest -
2 1844 Feb 5th 10:16 pm
Niri
How to select a geometry for restart
Started By : Guest -
3 2497 Feb 1st 10:58 am
Bert
CPU load drops very low
Started By : Guest -
7 2516 Jan 31st 12:57 pm
Guest -
MD sample run
Started By : Guest -
1 1332 Jan 26th 4:54 am
Guest -
DFT caculation fail to Calculation failed to converge, someone help please
Started By : Flamcsd
3 3907 Jan 5th 5:40 pm
Niri
MA error: MA_init: could not allocate xxxxxxxxxx bytes
Started By : Chiensh
5 5917 Dec 27th 12:58 pm
Guest -
Bad RI-MP2 correlation energies
Started By : Shireham
1 1699 Dec 22nd 3:51 pm
Bert
driver: task_gradient failed
Started By : Asanchez
1 4854 Dec 14th 3:45 am
Marcindulak
junk files: what are they
Started By : Marcindulak
3 3131 Dec 5th 8:59 am
Marcindulak
using old KS orbitals/densities from previous calculations
Started By : Adampelzer
3 2430 Dec 2nd 5:27 pm
Bert
failed to locate shared region
Started By : Guest -
2 1723 Dec 2nd 5:18 pm
Bert
scf: no. of closed-shell electrons is not even!
Started By : Guest -
4 4042 Nov 24th 7:57 am
Marcindulak
Question on running NWCHem
Started By : Guest -
4 1995 Nov 24th 1:13 am
Guest -
Can NWChem print Fock Matrix corresponding to an input Density Matrix
Started By : Guest -
1 1945 Nov 23rd 9:38 am
Niri
Error?: CAMB3LYP and LC-DFT functionals within the spin-unrestricted TDDFT
Started By : Guest -
2 3614 Nov 22nd 5:44 am
Guest -
Grid for exchange-correlation functionals
Started By : Neil
2 2996 Nov 19th 1:42 am
Neil
Symmetry fudging and degeneracy
Started By : Guest -
1 2635 Nov 11th 2:29 pm
Bert

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