| Thread Title |
Replies |
Views |
Last Action |
interface to external programs: casino
|
0 |
2388 |
Jan 17th 5:00 am
Fulvio.ciriaco |
CR-EOMCCSD(T) correction question
|
1 |
1985 |
Jan 8th 10:34 am
Karol |
EOM-CCSD converged to zero excitation energy
|
2 |
1687 |
Jan 6th 8:58 pm
Louisgb |
Extracting from NWChem ouput using python
|
0 |
1454 |
Dec 27th 10:29 pm
Viktor |
Testing for stability solutions.
|
0 |
1518 |
Dec 25th 3:00 am
Viktor |
B2PLYP and cgmin
|
3 |
2305 |
Dec 10th 4:44 am
Vincent |
analytic 2nds not ready for Becke-97D XC functionals
|
1 |
1540 |
Dec 4th 10:30 am
Edoapra |
Updating Python examples:
|
1 |
1994 |
Nov 13th 1:59 pm
Edoapra |
Constrained DFT
|
1 |
2504 |
Nov 12th 10:35 am
Edoapra |
dispersion correction in plane wave
|
1 |
1685 |
Nov 1st 5:04 pm
Jbaltrus |
Vibrational analysis for single atom
|
2 |
2401 |
Nov 1st 3:19 am
Ivo |
nwchem external electrostatic field clarifications
|
0 |
2276 |
Oct 24th 11:48 am
Freephys |
Basis projection
|
6 |
3282 |
Oct 14th 10:27 am
Edoapra |
IRC calculations
|
4 |
4390 |
Oct 3rd 3:07 pm
Jbaltrus |
Simple constrained DFT question
|
0 |
1856 |
Sep 19th 5:37 pm
Heischodir |
PSPW partial atoms
|
0 |
1481 |
Sep 18th 5:59 pm
Dave |
unimolecular and bimolecular rate constant calculations
|
1 |
1737 |
Sep 16th 10:38 am
Edoapra |
Time-limit
|
1 |
1808 |
Sep 9th 12:10 pm
Edoapra |
cdft & ET on nwchem 6.3
|
0 |
1654 |
Aug 19th 12:54 pm
Sm00469 |
Implementation of PBE0 functional in NWCHEM
|
5 |
3835 |
Aug 19th 12:53 pm
Zork |
Verify the expression: C.transpose * S * C = I
|
6 |
2980 |
Aug 12th 1:40 pm
Alexx |
incomplete atomic overlap matrix output from "print "overlap" "
|
0 |
1941 |
Aug 8th 5:49 pm
Alexx |
Cartesian gaussian functions used in NWChem
|
1 |
2041 |
Jul 25th 9:55 am
Edoapra |
Roothaan equation (F*C = S*C*E)
|
1 |
3197 |
Jul 22nd 11:01 am
Edoapra |
Cartesian gaussian funcations and pure spherical harmonics
|
1 |
3056 |
Jul 22nd 10:57 am
Edoapra |