| Thread Title |
Replies |
Views |
Last Action |
Difference between ESP from task property and task esp
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0 |
1260 |
Aug 11th 6:12 am
Mime |
Hamiltonian Matrix Elements and Overlap Matrix Elements
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0 |
1746 |
Aug 9th 3:15 pm
Cmjohns6 |
About NBO-6.0
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0 |
1934 |
Jul 31st 6:21 pm
Rintontin |
Why does nwchem give different results from Molpro does?
|
9 |
3749 |
Jul 31st 2:08 pm
Zfang |
error in installing
|
6 |
1941 |
Jul 27th 2:25 pm
Mernst |
DPlot: movecs_read_header failed
|
2 |
2869 |
Jul 23rd 9:50 am
Aggie2015 |
What is xc hfexch ?
|
0 |
1477 |
Jul 13th 9:59 pm
Nazarov |
rodft, frequency calculation
|
5 |
3277 |
Jul 10th 9:53 am
Edoapra |
MP2 density in gaussian cube format
|
4 |
2702 |
Jul 8th 12:55 am
Kgk |
How to make geometry optimization calculation faster
|
2 |
3632 |
Jul 5th 9:50 pm
Chun-hung.wang |
Convergence issues with DFT
|
2 |
2367 |
Jul 3rd 1:21 am
Moretto |
Reproducibility issue with SODFT
|
3 |
2306 |
Jun 22nd 2:09 am
Mernst |
excited state electron densities from RT TDDFT
|
0 |
1529 |
Jun 10th 9:30 am
Perkinsj |
How to calculate electron transfer matrix element Vrp?
|
0 |
1651 |
Jun 5th 12:17 am
Broken1999 |
nwchem ESP: RMSD KJ/mol and % RMSD:
|
0 |
1442 |
Jun 3rd 1:55 pm
Cmjohns6 |
band structure
|
3 |
2435 |
Jun 2nd 9:56 am
Jcgolden |
CCSD(T) error doublet state
|
3 |
2167 |
May 23rd 1:51 pm
Manu nwchem |
Unit of DFT energy calculation
|
3 |
7007 |
May 22nd 4:56 am
Neo |
HOMO-LUMO gap and energy
|
2 |
3571 |
May 20th 9:37 am
Liuyun |
rtdbget failed, error occured in runtime database
|
5 |
2049 |
May 16th 11:51 am
Aggie2015 |
dft calculation yet output with no exchange-correlation energy?!
|
4 |
1860 |
May 1st 1:03 pm
Bsmile |
TPSS-D3 optimization not converging
|
2 |
2021 |
Apr 30th 2:58 pm
Lost plato |
dft calculation with fractional nuclear charge failed
|
3 |
1954 |
Apr 29th 10:59 pm
Bsmile |
how to enhance Mulliken output format --- printing more sig digits?
|
2 |
1878 |
Apr 29th 9:36 am
Bsmile |
Can we just request only PBE calculation instead of PBE0?
|
1 |
2095 |
Apr 28th 10:54 am
Edoapra |
How to solve the scf energy slowly
|
1 |
1553 |
Apr 27th 6:58 am
Tfliu |