| Thread Title |
Replies |
Views |
Last Action |
Grid specification for dummy atoms
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3 |
2882 |
May 3rd 10:34 pm
Neo |
4c integrals
|
1 |
637 |
Apr 18th 10:38 am
Edoapra |
Units of DPLOT Cube Output
|
1 |
797 |
Mar 30th 9:47 am
Edoapra |
mepgs and MCSCF
|
0 |
695 |
Feb 27th 3:42 am
Tunell |
SO-DFT Property Calculation
|
2 |
878 |
Feb 19th 3:29 am
Sparks |
Molekel and Nwchem Ouput
|
5 |
3600 |
Feb 7th 10:53 am
Edoapra |
Raman plot point number
|
6 |
1108 |
Feb 1st 10:41 am
Edoapra |
M06-2x and DISP v.4
|
3 |
1099 |
Dec 4th 1:40 pm
Edoapra |
Temperature Accelerated Molecular Dynamics
|
0 |
687 |
Nov 10th 10:32 pm
Silvio |
Relativistic spin-spin couplings
|
1 |
894 |
Nov 2nd 1:53 pm
Niri |
cvr_scaling and torsional angle
|
0 |
701 |
Oct 27th 7:30 pm
Sandile5 |
Excited States State Dipole Moment with TD-DFT
|
7 |
3363 |
Oct 26th 6:36 am
P.partovi |
alpha, beta and omega in LC-wPBEh functional
|
0 |
710 |
Oct 18th 12:25 pm
Sthomas |
Feature request: write entropy to RTDB
|
2 |
1025 |
Aug 9th 7:43 pm
Drhaney |
VSCF - cubic and quartic anharmonicities
|
2 |
851 |
Jul 24th 5:39 am
Nicole |
uniform background charge in plane-wave calculations?
|
0 |
1016 |
May 23rd 10:52 am
Kwaldner |
Is it possible to calculate excited state of molecule by using Constrained TD-DFT ?
|
0 |
957 |
May 2nd 8:08 am
Rangsiman |
NBOFILE with CCSD(T)
|
0 |
910 |
Mar 7th 7:01 pm
Dudektria |
Problem with optimization
|
3 |
2642 |
Mar 3rd 5:55 am
Dudektria |
problem with initial_path in neb calculation
|
2 |
1607 |
Feb 13th 5:31 am
Dudektria |
Problem in modifying the subroutine
|
13 |
3293 |
Feb 11th 10:29 pm
Toshiharu Higuchi |
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2
|
23 |
11422 |
Feb 2nd 8:59 am
Xiongyan21 |
Processing tools for Gaussian AIMD
|
3 |
1567 |
Feb 1st 7:02 am
Sean |
Question about calculate transition electric field
|
4 |
1218 |
Jan 22nd 12:47 am
Niri |
Dplot question
|
3 |
1247 |
Jan 22nd 12:37 am
Niri |