| Thread Title |
Replies |
Views |
Last Action |
How to solve the scf energy slowly
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1 |
1553 |
Apr 27th 6:58 am
Tfliu |
task gradient failed
|
3 |
2209 |
Apr 25th 2:22 pm
Huub |
How to calculate the free energy from the nwchem output file
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2 |
2328 |
Apr 25th 8:34 am
Mhiranya |
calculate potential energy of atoms
|
1 |
1846 |
Apr 24th 9:47 am
Huub |
task_gradient failed
|
1 |
2139 |
Apr 23rd 3:55 pm
Edoapra |
B2-LYP
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3 |
1988 |
Apr 20th 7:51 am
P99 |
Lowdin population analysis in CCSD calculation
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0 |
1509 |
Apr 18th 7:55 am
Mahbub03 |
META NWChem Website Fixed Width Layout
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2 |
1283 |
Apr 16th 5:45 am
Exbuhe |
which would be the optimal hardware for future Nwchem versions ?
|
2 |
1349 |
Apr 12th 6:47 am
Edrisse.chermak |
CDFT constain charge for help
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2 |
2051 |
Apr 10th 11:13 pm
Tfliu |
Two Molecule System Doesn't Optimize
|
1 |
1704 |
Apr 8th 7:39 pm
Huub |
Fortran runtime error: Bad value during floating point read
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1 |
12863 |
Apr 8th 7:28 pm
Huub |
APPLICATION TERMINATED WITH THE EXIT STRING....
|
1 |
4261 |
Apr 8th 7:11 pm
Huub |
Understanding Numerical Gradients with TD-DFT
|
1 |
1887 |
Apr 8th 6:39 pm
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
|
1 |
1584 |
Apr 8th 5:37 pm
Huub |
failed convergance for a single atom
|
1 |
2059 |
Apr 8th 5:27 pm
Huub |
molecular orbitals
|
3 |
1567 |
Apr 4th 1:36 pm
Sujitha |
Numerical result out of range
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0 |
2613 |
Mar 27th 1:20 pm
Aggie2015 |
NWCHEMRATE
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0 |
1409 |
Mar 25th 1:14 pm
Manu nwchem |
NWChem 6.3 GPU support
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1 |
5230 |
Mar 24th 12:32 pm
Edoapra |
Cannot post to ECCE forum
|
1 |
1265 |
Mar 19th 12:17 pm
WillEverett |