General Topics

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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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Thread Title Replies Views Last Action
calculate potential energy of atoms
 1 1843 Apr 24th 9:47 am
Huub
task_gradient failed
 1 2136 Apr 23rd 3:55 pm
Edoapra
B2-LYP
 3 1985 Apr 20th 7:51 am
P99
Lowdin population analysis in CCSD calculation
 0 1506 Apr 18th 7:55 am
Mahbub03
META NWChem Website Fixed Width Layout
 2 1280 Apr 16th 5:45 am
Exbuhe
which would be the optimal hardware for future Nwchem versions ?
 2 1346 Apr 12th 6:47 am
Edrisse.chermak
CDFT constain charge for help
 2 2048 Apr 10th 11:13 pm
Tfliu
Two Molecule System Doesn't Optimize
 1 1701 Apr 8th 7:39 pm
Huub
Fortran runtime error: Bad value during floating point read
 1 12860 Apr 8th 7:28 pm
Huub
APPLICATION TERMINATED WITH THE EXIT STRING....
 1 4258 Apr 8th 7:11 pm
Huub
Understanding Numerical Gradients with TD-DFT
 1 1884 Apr 8th 6:39 pm
Huub
RESP example??
 1 1813 Apr 8th 6:31 pm
Huub
HOMO-LUMO gap in Aun
 1 2147 Apr 8th 6:27 pm
Huub
run frozen or is it normal
 1 1346 Apr 8th 6:05 pm
Huub
SARC-ZORA @ nwchem 6.0
 1 1739 Apr 8th 5:59 pm
Huub
how to put a charge in a certain atom
 1 1581 Apr 8th 5:37 pm
Huub
failed convergance for a single atom
 1 2056 Apr 8th 5:27 pm
Huub
molecular orbitals
 3 1564 Apr 4th 1:36 pm
Sujitha
Numerical result out of range
 0 2610 Mar 27th 1:20 pm
Aggie2015
NWCHEMRATE
 0 1406 Mar 25th 1:14 pm
Manu nwchem
NWChem 6.3 GPU support
 1 5227 Mar 24th 12:32 pm
Edoapra
Cannot post to ECCE forum
 1 1262 Mar 19th 12:17 pm
WillEverett
All-Electron calculation for Gold
 2 2559 Mar 19th 12:52 am
Elvis
dummy charge for help
 1 1530 Mar 18th 5:23 pm
Tfliu
ET model for help
 5 1644 Mar 17th 5:06 pm
Tfliu
run spherical atom with evenly distributed valence electron
 1 2228 Mar 14th 2:07 pm
Edoapra

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