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
How to calculate the free energy from the nwchem output file
 2 2328 Apr 25th 8:34 am
Mhiranya
calculate potential energy of atoms
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task_gradient failed
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Edoapra
B2-LYP
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P99
Lowdin population analysis in CCSD calculation
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Mahbub03
META NWChem Website Fixed Width Layout
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Exbuhe
which would be the optimal hardware for future Nwchem versions ?
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Edrisse.chermak
CDFT constain charge for help
 2 2050 Apr 10th 11:13 pm
Tfliu
Two Molecule System Doesn't Optimize
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Huub
Fortran runtime error: Bad value during floating point read
 1 12862 Apr 8th 7:28 pm
Huub
APPLICATION TERMINATED WITH THE EXIT STRING....
 1 4260 Apr 8th 7:11 pm
Huub
Understanding Numerical Gradients with TD-DFT
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Huub
RESP example??
 1 1815 Apr 8th 6:31 pm
Huub
HOMO-LUMO gap in Aun
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Huub
run frozen or is it normal
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Huub
SARC-ZORA @ nwchem 6.0
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Huub
how to put a charge in a certain atom
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Huub
failed convergance for a single atom
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Huub
molecular orbitals
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Sujitha
Numerical result out of range
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Aggie2015
NWCHEMRATE
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NWChem 6.3 GPU support
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Edoapra
Cannot post to ECCE forum
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WillEverett
All-Electron calculation for Gold
 2 2561 Mar 19th 12:52 am
Elvis
dummy charge for help
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Tfliu
ET model for help
 5 1646 Mar 17th 5:06 pm
Tfliu

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