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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task gradient failed
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Huub
How to calculate the free energy from the nwchem output file
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calculate potential energy of atoms
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task_gradient failed
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B2-LYP
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P99
Lowdin population analysis in CCSD calculation
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Mahbub03
META NWChem Website Fixed Width Layout
2 1283 Apr 16th 5:45 am
Exbuhe
which would be the optimal hardware for future Nwchem versions ?
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Edrisse.chermak
CDFT constain charge for help
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Tfliu
Two Molecule System Doesn't Optimize
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Huub
Fortran runtime error: Bad value during floating point read
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Huub
APPLICATION TERMINATED WITH THE EXIT STRING....
1 4261 Apr 8th 7:11 pm
Huub
Understanding Numerical Gradients with TD-DFT
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Huub
RESP example??
1 1816 Apr 8th 6:31 pm
Huub
HOMO-LUMO gap in Aun
1 2150 Apr 8th 6:27 pm
Huub
run frozen or is it normal
1 1349 Apr 8th 6:05 pm
Huub
SARC-ZORA @ nwchem 6.0
1 1742 Apr 8th 5:59 pm
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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NWCHEMRATE
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Manu nwchem
NWChem 6.3 GPU support
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Cannot post to ECCE forum
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WillEverett
All-Electron calculation for Gold
2 2562 Mar 19th 12:52 am
Elvis

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