| Thread Title |
Replies |
Views |
Last Action |
rodft, frequency calculation
|
5 |
3126 |
Jul 10th 9:53 am
Edoapra |
MP2 density in gaussian cube format
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4 |
2630 |
Jul 8th 12:55 am
Kgk |
How to make geometry optimization calculation faster
|
2 |
3518 |
Jul 5th 9:50 pm
Chun-hung.wang |
Convergence issues with DFT
|
2 |
2249 |
Jul 3rd 1:21 am
Moretto |
Reproducibility issue with SODFT
|
3 |
2234 |
Jun 22nd 2:09 am
Mernst |
excited state electron densities from RT TDDFT
|
0 |
1473 |
Jun 10th 9:30 am
Perkinsj |
How to calculate electron transfer matrix element Vrp?
|
0 |
1593 |
Jun 5th 12:17 am
Broken1999 |
nwchem ESP: RMSD KJ/mol and % RMSD:
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0 |
1400 |
Jun 3rd 1:55 pm
Cmjohns6 |
band structure
|
3 |
2369 |
Jun 2nd 9:56 am
Jcgolden |
CCSD(T) error doublet state
|
3 |
2085 |
May 23rd 1:51 pm
Manu nwchem |
Unit of DFT energy calculation
|
3 |
6817 |
May 22nd 4:56 am
Neo |
HOMO-LUMO gap and energy
|
2 |
3427 |
May 20th 9:37 am
Liuyun |
rtdbget failed, error occured in runtime database
|
5 |
1967 |
May 16th 11:51 am
Aggie2015 |
dft calculation yet output with no exchange-correlation energy?!
|
4 |
1792 |
May 1st 1:03 pm
Bsmile |
TPSS-D3 optimization not converging
|
2 |
1943 |
Apr 30th 2:58 pm
Lost plato |
dft calculation with fractional nuclear charge failed
|
3 |
1885 |
Apr 29th 10:59 pm
Bsmile |
how to enhance Mulliken output format --- printing more sig digits?
|
2 |
1795 |
Apr 29th 9:36 am
Bsmile |
Can we just request only PBE calculation instead of PBE0?
|
1 |
1986 |
Apr 28th 10:54 am
Edoapra |
How to solve the scf energy slowly
|
1 |
1500 |
Apr 27th 6:58 am
Tfliu |
task gradient failed
|
3 |
2115 |
Apr 25th 2:22 pm
Huub |
How to calculate the free energy from the nwchem output file
|
2 |
2233 |
Apr 25th 8:34 am
Mhiranya |
calculate potential energy of atoms
|
1 |
1762 |
Apr 24th 9:47 am
Huub |
task_gradient failed
|
1 |
2019 |
Apr 23rd 3:55 pm
Edoapra |
B2-LYP
|
3 |
1906 |
Apr 20th 7:51 am
P99 |
Lowdin population analysis in CCSD calculation
|
0 |
1446 |
Apr 18th 7:55 am
Mahbub03 |