| Thread Title |
Replies |
Views |
Last Action |
Molekel and Nwchem Ouput
|
5 |
3491 |
Feb 7th 10:53 am
Edoapra |
Raman plot point number
|
6 |
1025 |
Feb 1st 10:41 am
Edoapra |
M06-2x and DISP v.4
|
3 |
1026 |
Dec 4th 1:40 pm
Edoapra |
Temperature Accelerated Molecular Dynamics
|
0 |
626 |
Nov 10th 10:32 pm
Silvio |
Relativistic spin-spin couplings
|
1 |
820 |
Nov 2nd 1:53 pm
Niri |
cvr_scaling and torsional angle
|
0 |
629 |
Oct 27th 7:30 pm
Sandile5 |
Excited States State Dipole Moment with TD-DFT
|
7 |
3261 |
Oct 26th 6:36 am
P.partovi |
alpha, beta and omega in LC-wPBEh functional
|
0 |
645 |
Oct 18th 12:25 pm
Sthomas |
Feature request: write entropy to RTDB
|
2 |
961 |
Aug 9th 7:43 pm
Drhaney |
VSCF - cubic and quartic anharmonicities
|
2 |
794 |
Jul 24th 5:39 am
Nicole |
uniform background charge in plane-wave calculations?
|
0 |
958 |
May 23rd 10:52 am
Kwaldner |
Is it possible to calculate excited state of molecule by using Constrained TD-DFT ?
|
0 |
898 |
May 2nd 8:08 am
Rangsiman |
NBOFILE with CCSD(T)
|
0 |
854 |
Mar 7th 7:01 pm
Dudektria |
Problem with optimization
|
3 |
2516 |
Mar 3rd 5:55 am
Dudektria |
problem with initial_path in neb calculation
|
2 |
1509 |
Feb 13th 5:31 am
Dudektria |
Problem in modifying the subroutine
|
13 |
2826 |
Feb 11th 10:29 pm
Toshiharu Higuchi |
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2
|
23 |
10962 |
Feb 2nd 8:59 am
Xiongyan21 |
Processing tools for Gaussian AIMD
|
3 |
1454 |
Feb 1st 7:02 am
Sean |
Question about calculate transition electric field
|
4 |
1136 |
Jan 22nd 12:47 am
Niri |
Dplot question
|
3 |
1187 |
Jan 22nd 12:37 am
Niri |
Periodic boundary condition
|
0 |
1053 |
Jan 13th 7:56 pm
Toshiharu Higuchi |
External electric field in RT-TDDFT
|
4 |
1071 |
Jan 13th 6:43 pm
Toshiharu Higuchi |
cgmin and occup
|
0 |
1042 |
Dec 16th 9:04 pm
Adu Zob |
cpsi_data_alloc: out of heap memory 0
|
1 |
1565 |
Nov 23rd 11:35 am
Alankar86 |
Feature request: improve MO output
|
1 |
1576 |
Oct 20th 7:30 am
Sean |