| Thread Title |
Replies |
Views |
Last Action |
vdW parameter unit for NWCHEM
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1 |
2138 |
Aug 2nd 5:00 pm
Bert |
nwchem hangs before dft scf
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2 |
2446 |
Aug 2nd 4:52 pm
Bert |
Ionization potential of Pd using ECP28MDF
|
4 |
2768 |
Jul 21st 7:47 pm
Brynetan |
qmmm free energies
|
3 |
2441 |
Jul 20th 5:38 pm
Marat |
what is the unit of "oscillator strength"
|
1 |
8132 |
Jul 7th 12:16 pm
Guest - |
"too many files open" error
|
1 |
3038 |
Jul 6th 3:14 pm
Bert |
ROMP2 calculation
|
1 |
2545 |
Jul 6th 3:10 pm
Bert |
read basis set
|
3 |
4007 |
Jul 6th 3:07 pm
Bert |
QM/MM with no MM parameters
|
2 |
2050 |
Jul 1st 12:39 am
TeoT |
Calculating Energies and Enthalpies
|
1 |
6781 |
Jun 28th 10:23 am
Guest - |
ECP60MDF
|
7 |
4921 |
Jun 22nd 2:17 pm
Guest - |
Question about ONIOM/QMMM
|
0 |
2182 |
Jun 21st 2:35 pm
Guest - |
qmmm dynamics
|
3 |
2184 |
Jun 17th 10:21 pm
Guest - |
How to convert AMBER(xleap) format atom name to NW amber format
|
1 |
3498 |
Jun 17th 9:20 am
Marat |
qmmm free energies
|
3 |
2251 |
Jun 13th 9:36 am
Guest - |
SODFT frequencies
|
1 |
2539 |
Jun 8th 5:35 pm
Niri |
Question about qmmm calcualtions
|
1 |
2057 |
Jun 1st 11:44 am
Marat |
Starting a thread
|
7 |
3453 |
May 11th 1:55 pm
Bert |
how to generate .cube files at the multiple iterations
|
2 |
2841 |
May 5th 1:25 pm
Bert |
BSSE issue: atoms with ecp basis
|
1 |
3276 |
Apr 22nd 4:58 pm
Bert |
point charges
|
2 |
3128 |
Apr 18th 3:53 pm
Niri |
How to add a new density funcional?
|
2 |
2459 |
Apr 18th 3:51 pm
Niri |
SVN Access
|
1 |
2574 |
Apr 14th 10:51 am
Bert |
Hello
|
1 |
2579 |
Mar 24th 12:11 pm
Guest - |
libraries/lanl2dzdp_ecp change between 5.1.1 and 6.0
|
1 |
3200 |
Feb 21st 8:57 am
Guest - |