| Thread Title |
Replies |
Views |
Last Action |
Frequencies with frozen atoms
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3 |
3500 |
Jul 3rd 3:30 pm
Bert |
Any chance there will be a pdf version of NWChem documentation?
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1 |
1614 |
Jul 2nd 2:19 pm
Bert |
Relativistic ANO basis sets
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2 |
4796 |
Jun 22nd 8:34 pm
Ddcr |
Could NWCHEM carry out energy decomposition analysis like SAPT?
|
3 |
3264 |
Jun 14th 1:23 pm
Bert |
Position restraints in nwchem
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1 |
2277 |
Jun 11th 9:12 am
Bert |
Frozen atoms in frequencies and transition states
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3 |
2154 |
Jun 7th 8:54 am
Bert |
CCSD Optimization
|
1 |
2253 |
Jun 5th 11:49 am
Bert |
VIM syntax highlighting for NWCHEM input deck
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1 |
2326 |
Jun 4th 10:29 am
Edoapra |
Wrong ordering of energy levels
|
2 |
2704 |
May 28th 8:31 am
Chloe |
NWCHEM fragment file questions
|
2 |
2724 |
May 25th 11:58 am
Bert |
mcscf:linear dependent AO basis
|
3 |
6132 |
May 21st 1:05 pm
Huub |
How to write input file when I want to use BLYP-D3 method with NWCHEM?
|
1 |
2884 |
May 16th 9:22 am
Edoapra |
How to use CBS (Complete Basis Set�?in NWCHEM
|
1 |
2233 |
May 4th 8:39 am
Bert |
Can I use BLYP-D, PBE-D and BLYP-D3 with NWCHEM?
|
1 |
2511 |
May 4th 6:36 am
Niri |
SCS-MP2
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1 |
2858 |
May 3rd 12:27 pm
Bert |
How to only optimize the distance between the centers of the rings in pi-pi stacking by NWCHEM?
|
1 |
2160 |
May 3rd 10:16 am
Bert |
TZV(2d,2p) basis set
|
1 |
2511 |
May 3rd 9:49 am
Bert |
Frequency output
|
1 |
1803 |
May 3rd 9:09 am
Bert |
Optimization of unit cell
|
0 |
1707 |
May 2nd 3:34 pm
Deburg0 |
Compiling NWCHEM without MPI
|
1 |
2288 |
Apr 30th 9:43 am
Edoapra |
Projected density of states(PDOS)
|
0 |
2861 |
Apr 29th 9:51 pm
Brynetan |
Density of states and np_dimensions
|
4 |
4203 |
Apr 29th 9:45 pm
Brynetan |
Help with DFT and Cosmo
|
5 |
3977 |
Apr 23rd 7:48 am
Rpmuller |
dft_geopt_problem
|
9 |
3942 |
Apr 19th 12:07 pm
Bert |
organic Crystal optimization with plane waves
|
1 |
2084 |
Apr 19th 2:00 am
Gregorio García |