| Thread Title |
Replies |
Views |
Last Action |
Dimension msa too small
|
1 |
2461 |
Aug 19th 3:05 pm
Bert |
run DFT using ROHF wavefunctions
|
1 |
2691 |
Aug 18th 6:16 am
Niri |
Installing ECCE Client
|
1 |
2321 |
Aug 16th 1:55 pm
Bert |
How/where can I get a pdf copy of the user' manual/programmer's guide for NWChem 6.0
|
1 |
2635 |
Aug 2nd 5:03 pm
Bert |
Excited state calculation
|
2 |
2120 |
Aug 2nd 5:03 pm
Niri |
eastimaed standard error in QM/MM free energy perturbation method
|
1 |
2753 |
Aug 2nd 5:02 pm
Bert |
to generate topology file for qmmm
|
2 |
2264 |
Aug 2nd 5:01 pm
Bert |
vdW parameter unit for NWCHEM
|
1 |
2193 |
Aug 2nd 5:00 pm
Bert |
nwchem hangs before dft scf
|
2 |
2508 |
Aug 2nd 4:52 pm
Bert |
Ionization potential of Pd using ECP28MDF
|
4 |
2824 |
Jul 21st 7:47 pm
Brynetan |
qmmm free energies
|
3 |
2510 |
Jul 20th 5:38 pm
Marat |
what is the unit of "oscillator strength"
|
1 |
8313 |
Jul 7th 12:16 pm
Guest - |
"too many files open" error
|
1 |
3099 |
Jul 6th 3:14 pm
Bert |
ROMP2 calculation
|
1 |
2655 |
Jul 6th 3:10 pm
Bert |
read basis set
|
3 |
4120 |
Jul 6th 3:07 pm
Bert |
QM/MM with no MM parameters
|
2 |
2110 |
Jul 1st 12:39 am
TeoT |
Calculating Energies and Enthalpies
|
1 |
6927 |
Jun 28th 10:23 am
Guest - |
ECP60MDF
|
7 |
4990 |
Jun 22nd 2:17 pm
Guest - |
Question about ONIOM/QMMM
|
0 |
2230 |
Jun 21st 2:35 pm
Guest - |
qmmm dynamics
|
3 |
2244 |
Jun 17th 10:21 pm
Guest - |
How to convert AMBER(xleap) format atom name to NW amber format
|
1 |
3575 |
Jun 17th 9:20 am
Marat |
qmmm free energies
|
3 |
2322 |
Jun 13th 9:36 am
Guest - |
SODFT frequencies
|
1 |
2604 |
Jun 8th 5:35 pm
Niri |
Question about qmmm calcualtions
|
1 |
2112 |
Jun 1st 11:44 am
Marat |
Starting a thread
|
7 |
3518 |
May 11th 1:55 pm
Bert |