| Subject / Started by | Replies  / Views |
Last post | ||
|---|---|---|---|---|
|
|
Peptide geometry optimization
Started by dusan |
3 Replies
5270 Views |
September 30, 2015, 03:07:48 PMby christof.haettig |
|
|
|
Frozen coordinates
Started by idet2 |
3 Replies
10175 Views |
November 19, 2007, 05:17:24 PM by idet2 |
|
|
|
tm2molden in v.5.9
Started by Tobias_S |
3 Replies
8131 Views |
May 30, 2007, 09:29:22 PM by uwe |
|
|
|
diffuse function for def2- basis set
Started by Marisa |
3 Replies
10345 Views |
January 11, 2009, 01:01:18 PM by christof.haettig |
|
|
|
How to calculate dG
Started by sonic |
3 Replies
19600 Views |
February 18, 2009, 02:43:18 PM by FKoehler |
|
|
|
D3 Dispersion corrections to gradients
Started by 175116 |
3 Replies
8221 Views |
October 19, 2011, 03:08:49 PM by uwe |
|
|
|
external basis
Started by segalemb |
3 Replies
11714 Views |
May 09, 2012, 12:44:32 PM by uwe |
|
|
|
Freeh - linear molecules
Started by Ian K |
4 Replies
8030 Views |
October 26, 2010, 04:15:55 PM by Ian K |
|
|
|
mos file: AO basis function order and norm?
Started by Jonas |
4 Replies
11945 Views |
December 10, 2015, 04:02:45 PM by uwe |
|
|
|
freeh - differences in ZPE
Started by yasmeen |
4 Replies
5960 Views |
November 12, 2013, 11:32:57 AM by yasmeen |
|
|
|
5 Replies
7891 Views |
February 11, 2015, 11:36:37 PM by cediev87 |
|
|
|
|
BSSE Problem with ECP's?
Started by pandaaka |
5 Replies
8533 Views |
May 10, 2010, 02:21:47 PM by uwe |
|
|
|
5 Replies
12370 Views |
May 27, 2009, 11:51:14 AM by christof.haettig |
|
|
|
|
Run BSSE with PBE-def2-QZVPPD
Started by prasanta13 |
5 Replies
4392 Views |
March 08, 2022, 05:25:04 AM by prasanta13 |
|
|
|
Really deep SCF energies DFT (with dscf)
Started by marilu98 |
6 Replies
3964 Views |
November 29, 2023, 06:23:41 PM by uwe |
|
|
|
freeh - entropy
Started by foea |
6 Replies
10075 Views |
September 01, 2016, 03:12:37 PM by mpjohans |
|
|
|
Problem with AOMix
Started by mwoch |
7 Replies
9021 Views |
July 08, 2016, 11:24:08 AM by riteshruhela |
|
|
|
frozen coordinates
Started by juanjo |
8 Replies
20138 Views |
March 25, 2008, 12:51:37 PM by juanjo |
|
|
|
8 Replies
9990 Views |
March 05, 2014, 11:02:47 AM by hannesb |
|
|
|
|
Heavy elements and relativistic effects
Started by JakubV |
9 Replies
5283 Views |
April 20, 2023, 10:33:25 AM by uwe |
Normal Topic
Hot Topic (More than 15 replies)
Very Hot Topic (More than 25 replies)
Locked Topic
Sticky Topic