| Thread Title |
Replies |
Views |
Last Action |
Relativistic NMR calculations
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0 |
1625 |
Nov 12th 2:43 pm
FPerras |
providing MO vec guesses
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1 |
1922 |
Nov 9th 5:12 am
Yoge |
Freezing Core orbitals in DFT calculation?
|
6 |
4448 |
Nov 5th 5:06 pm
Edoapra |
undocumented: DFT virtual spectrum vspec
|
3 |
2606 |
Oct 25th 11:58 am
Mlundie |
TD-DFT - units of transition moment
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0 |
1222 |
Oct 24th 1:37 am
Mlundie |
Charged interstitial atom
|
6 |
2319 |
Sep 16th 12:51 am
AlexanderLV |
Is GIAO implemented in optical rotation with any gauge representation?
|
1 |
1232 |
Sep 10th 5:21 pm
Niri |
nwmolden.F
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2 |
2089 |
Sep 8th 3:17 pm
Jhammond |
Trajectory Conversion
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0 |
1504 |
Aug 8th 6:23 am
Saeed1 |
DFT Broken-symmetry for molecules with multiple unpaired electrons
|
4 |
3799 |
Jul 29th 1:29 pm
Edoapra |
Applicability to metal coordinated azole transition state energies
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0 |
1408 |
Jul 26th 9:55 pm
Dek |
Rotation Entropy for non-Abelian point group sym and CC-methods.
|
5 |
2906 |
Jul 15th 9:28 pm
Vladimir |
Does the TCE officially support QCISD(T)?
|
5 |
3198 |
Jul 14th 12:16 pm
Drhaney |
How to obtain the gshift tensor
|
0 |
1559 |
Jul 10th 12:30 am
Cjinf0614 |
NEB Using Internal Coordinates?
|
3 |
2781 |
Jul 7th 6:48 am
Williamt |
Time scaling of NWChem
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0 |
1588 |
Jul 2nd 5:31 am
Ph1130835 |
Bond Breaking in MD
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0 |
2272 |
Jun 22nd 5:49 am
Saeed1 |
User-defined External Potential
|
0 |
1374 |
Jun 22nd 12:29 am
Bob79 |
Hamiltonian Matrix
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0 |
1388 |
Jun 15th 5:11 am
Ph1130835 |
Gaussian-N composite thermochemical methods
|
4 |
4280 |
May 31st 3:33 pm
Mernst |
Adding a charge to a DFT calculation
|
2 |
2481 |
May 7th 5:03 am
Dot matrix madness |
Many, MANY imaginary modes
|
2 |
2713 |
Apr 29th 8:11 am
Pdpatel |
xps simulation
|
2 |
4208 |
Apr 23rd 5:01 am
Amsilva |
density fitting in TDDFT didn't work with symmetry
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3 |
2088 |
Apr 7th 11:35 pm
Vladimir |
Geometry optimization
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0 |
1530 |
Apr 2nd 6:42 am
Alessandro.chiesa |