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