Running NWChem

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 497 Dec 14th 2:51 pm
Edoapra

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xyz with energies
Started By : Mramirez
1 1333 Mar 7th 1:16 pm
Bert
TCE crashes
Started By : Bob
0 1483 Mar 7th 7:25 am
Bob
TDDFT problem using NWCHEM 6.1
Started By : Davide
3 2383 Mar 2nd 7:46 am
Niri
OpenCL
Started By : Zdm
2 1680 Mar 1st 12:29 pm
Zdm
ARMCI error
Started By : Chloe
7 3115 Mar 1st 11:16 am
Bert
Problems with B3LYP-D3 frequency calculation
Started By : Stigrs
2 4533 Mar 1st 7:10 am
Stigrs
Error When Running DNTMC module
Started By : Wxu1024
5 2025 Feb 22nd 4:16 pm
Edoapra
0:0:dai_write_param: filename too long::: 97
Started By : Jbaltrus
5 3328 Feb 12th 6:54 am
Jbaltrus
TDDFT aborts
Started By : Jbaltrus
2 1561 Feb 12th 6:52 am
Jbaltrus
Segmentation Violation error for Cr2 PBE aug-cc-pvqz
Started By : Marcindulak
11 5512 Feb 9th 12:54 pm
Marcindulak
how to use ASE's nebcode and nwchem interface?
Started By : Guest -
7 3229 Feb 8th 12:47 pm
Bert
nwchem 6.0: strange behaviour with input file argument
Started By : Ma t
3 2826 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 5022 Feb 7th 10:48 am
Bert
tddft
Started By : Guest -
2 1766 Feb 5th 10:16 pm
Niri
How to select a geometry for restart
Started By : Guest -
3 2410 Feb 1st 10:58 am
Bert
CPU load drops very low
Started By : Guest -
7 2440 Jan 31st 12:57 pm
Guest -
MD sample run
Started By : Guest -
1 1263 Jan 26th 4:54 am
Guest -
DFT caculation fail to Calculation failed to converge, someone help please
Started By : Flamcsd
3 3669 Jan 5th 5:40 pm
Niri
MA error: MA_init: could not allocate xxxxxxxxxx bytes
Started By : Chiensh
5 5682 Dec 27th 12:58 pm
Guest -
Bad RI-MP2 correlation energies
Started By : Shireham
1 1654 Dec 22nd 3:51 pm
Bert
driver: task_gradient failed
Started By : Asanchez
1 4603 Dec 14th 3:45 am
Marcindulak
junk files: what are they
Started By : Marcindulak
3 3013 Dec 5th 8:59 am
Marcindulak
using old KS orbitals/densities from previous calculations
Started By : Adampelzer
3 2378 Dec 2nd 5:27 pm
Bert
failed to locate shared region
Started By : Guest -
2 1653 Dec 2nd 5:18 pm
Bert
scf: no. of closed-shell electrons is not even!
Started By : Guest -
4 3846 Nov 24th 7:57 am
Marcindulak

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