Search found 7 matches

by Braulio_Brito
Wed May 02, 2018 3:03 pm
Forum: The CASINO program
Topic: Tutorial for DMC using MCSCF trial wfn
Replies: 2
Views: 27961

Re: Tutorial for DMC using MCSCF trial wfn

I have done some calculation with Casino using the multiconfigurational trial wavefunction extrated from GAMESS according to your tutorial. I was able to successfully calculate the energy of C2 in the singlet state. However, for the triplet case the CASINO does not run. Can you help me with this?
by Braulio_Brito
Wed Sep 13, 2017 5:12 pm
Forum: The CASINO program
Topic: Optimization problem of the AE CUTOFFS
Replies: 8
Views: 41770

Re: Optimization problem of the AE CUTOFFS

Thanks Pablo for the explanation.
by Braulio_Brito
Wed Sep 13, 2017 4:57 pm
Forum: The CASINO program
Topic: Optimization problem of the AE CUTOFFS
Replies: 8
Views: 41770

Re: Optimization problem of the AE CUTOFFS

I found something different in the optimized coefficients of the AE CUTOFFS. They have the same values. START AE CUTOFFS Nucleus ; Set ; Cutoff length ; Optimizable (0=NO; 1=YES) 1 1 0.878846061910215 1 2 1 0.878846061910215 1 3 1 0.878846061910215 1 END AE CUTOFFS
by Braulio_Brito
Wed Sep 13, 2017 4:47 pm
Forum: The CASINO program
Topic: Optimization problem of the AE CUTOFFS
Replies: 8
Views: 41770

Re: Optimization problem of the AE CUTOFFS

Thank you Pablo. I'll do some testing.
by Braulio_Brito
Tue Sep 12, 2017 4:52 pm
Forum: The CASINO program
Topic: Optimization problem of the AE CUTOFFS
Replies: 8
Views: 41770

Re: Optimization problem of the AE CUTOFFS

Hi Pablo,

The files asked are attached.

Best regards,

Braulio Gabriel.
by Braulio_Brito
Tue Sep 12, 2017 2:09 pm
Forum: The CASINO program
Topic: Optimization problem of the AE CUTOFFS
Replies: 8
Views: 41770

Optimization problem of the AE CUTOFFS

I am facing an optimization problem of the AE CUTOFFS (They are not being optmized) using the CASINO version 2.13.584. I have been previously working with the version 2.12.1 which works properly. Can anyone help me with this?
by Braulio_Brito
Wed Mar 05, 2014 2:54 pm
Forum: The CASINO program
Topic: CASINO in a dielectric medium
Replies: 1
Views: 8739

CASINO in a dielectric medium

Is it possible simulating with CASINO a two layer system in a dielectric medium?