Search found 3 matches

by vitoversace
16 Aug 2016, 20:15
Forum: General discussions
Topic: CC3
Replies: 9
Views: 13512

Re: CC3

Dear all, I am just a new user and would like to know whether it is possible to freeze core and virtual orbitals in eom-CC2 or eom-CC3 calculations along with use of Density Fitting to speed up calculation for closed and open shell molecules ? I am looking for something similar to CASSCF but at CC l...
by vitoversace
03 Nov 2014, 00:55
Forum: Running Dalton
Topic: geometry optimization in excited state
Replies: 0
Views: 5885

geometry optimization in excited state

Dear all,

How can i in DALTON perform geometry optimization in EXCITED state using CCSD and CCSD(T) methods?
If yes, also in parallel ? I could n't find any explicit input file for this purpose.
It would be very nice, if some one could provide me with an appropriate example.

Bests
Vito
by vitoversace
10 Oct 2014, 22:32
Forum: Installing Dalton
Topic: I cannot abtain DALTON2013 personal licence
Replies: 6
Views: 12173

Re: I cannot abtain DALTON2013 personal licence

Hi,

I have exactly the same problem.
The e-mail is still being rejected.
Any other way to obtain the licence ?

Bests
Vito