| Thread Title |
Replies |
Views |
Last Action |
NBO analysis and NWCHEM
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1 |
2469 |
Oct 3rd 11:13 am
Bert |
actlist
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3 |
1911 |
Oct 2nd 4:49 pm
Niri |
NMR NICS
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4 |
4710 |
Oct 1st 1:38 pm
Bert |
Solving for extra Excited States
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1 |
1995 |
Oct 1st 11:57 am
Karol |
Partial charges outside of the atoms center
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7 |
3883 |
Sep 28th 12:46 pm
Bert |
CC optimization and structure retrieval
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1 |
1842 |
Sep 24th 3:44 pm
Bert |
Bond Dissociation Energy
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1 |
2347 |
Sep 18th 2:14 pm
Bert |
Draw electrostatic potential plot using NWCHEM
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1 |
2719 |
Sep 17th 3:49 pm
Edoapra |
How can I get the final optimized coordinate PDB file after molecular mechanics optimization?
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1 |
2481 |
Sep 12th 3:10 pm
Tps |
Output generated from ' print "final vectors analysis" ' does not appear to be normalised
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1 |
2051 |
Sep 7th 4:23 pm
Edoapra |
Internal Coordinates
|
3 |
2583 |
Sep 5th 2:07 pm
Bert |
A error about:tddft_diagon: A-B is not positive-definite; try TDA
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2 |
4143 |
Sep 3rd 7:45 am
Niri |
Parallel PES scan
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1 |
2205 |
Aug 27th 9:37 am
Bert |
Vxc expectation value for each orbital
|
3 |
2227 |
Aug 27th 9:24 am
Edoapra |
Resonance Raman using excited-state gradient
|
1 |
3009 |
Aug 24th 2:35 pm
Niri |
dft optimize failed
|
14 |
5061 |
Aug 17th 2:52 am
Ysun |
moints_semi: failed to open half int file1 2
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23 |
18714 |
Aug 10th 4:41 am
Ysun |
Latest manual version
|
2 |
2140 |
Jul 25th 10:30 am
Sefonorio |
Large system with plane-wave dft
|
1 |
2764 |
Jul 23rd 11:54 am
Bylaska |
increased precision for printing gradients in numerical hessian calc
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1 |
2057 |
Jul 23rd 10:06 am
Bert |
numerical frequencies and frozen atoms
|
3 |
3114 |
Jul 18th 6:29 pm
Jrrustad |
spin contamination in cosmo
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2 |
2291 |
Jul 18th 3:38 pm
Mddabbler |
Benchmarks for CCSDTQ
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1 |
2702 |
Jul 10th 12:08 pm
Karol |
"The specified URL cannot be found."
|
1 |
5207 |
Jul 6th 9:18 pm
Jwkeller |
Frequencies with frozen atoms
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3 |
3500 |
Jul 3rd 3:30 pm
Bert |