| Thread Title |
Replies |
Views |
Last Action |
Charged interstitial atom
|
6 |
2191 |
Sep 16th 12:51 am
AlexanderLV |
Is GIAO implemented in optical rotation with any gauge representation?
|
1 |
1165 |
Sep 10th 5:21 pm
Niri |
nwmolden.F
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2 |
2011 |
Sep 8th 3:17 pm
Jhammond |
Trajectory Conversion
|
0 |
1441 |
Aug 8th 6:23 am
Saeed1 |
DFT Broken-symmetry for molecules with multiple unpaired electrons
|
4 |
3675 |
Jul 29th 1:29 pm
Edoapra |
Applicability to metal coordinated azole transition state energies
|
0 |
1336 |
Jul 26th 9:55 pm
Dek |
Rotation Entropy for non-Abelian point group sym and CC-methods.
|
5 |
2799 |
Jul 15th 9:28 pm
Vladimir |
Does the TCE officially support QCISD(T)?
|
5 |
3079 |
Jul 14th 12:16 pm
Drhaney |
How to obtain the gshift tensor
|
0 |
1489 |
Jul 10th 12:30 am
Cjinf0614 |
NEB Using Internal Coordinates?
|
3 |
2722 |
Jul 7th 6:48 am
Williamt |
Time scaling of NWChem
|
0 |
1525 |
Jul 2nd 5:31 am
Ph1130835 |
Bond Breaking in MD
|
0 |
1325 |
Jun 22nd 5:49 am
Saeed1 |
User-defined External Potential
|
0 |
1301 |
Jun 22nd 12:29 am
Bob79 |
Hamiltonian Matrix
|
0 |
1327 |
Jun 15th 5:11 am
Ph1130835 |
Gaussian-N composite thermochemical methods
|
4 |
4164 |
May 31st 3:33 pm
Mernst |
Adding a charge to a DFT calculation
|
2 |
2406 |
May 7th 5:03 am
Dot matrix madness |
Many, MANY imaginary modes
|
2 |
2617 |
Apr 29th 8:11 am
Pdpatel |
xps simulation
|
2 |
4110 |
Apr 23rd 5:01 am
Amsilva |
density fitting in TDDFT didn't work with symmetry
|
3 |
1999 |
Apr 7th 11:35 pm
Vladimir |
Geometry optimization
|
0 |
1467 |
Apr 2nd 6:42 am
Alessandro.chiesa |
Molecules with odd number of electrons
|
0 |
1525 |
Apr 1st 11:57 pm
Alessandro.chiesa |
a
|
0 |
1985 |
Mar 16th 8:36 am
Saeed1 |
data distribution and work distribution
|
0 |
1742 |
Mar 9th 9:13 am
Oleandro |
NBO functionality
|
0 |
2125 |
Feb 13th 3:14 am
Mpol |
mkccsd geometry optimization
|
2 |
2263 |
Feb 12th 7:03 pm
Vladimir |