frozen core approx. with soppa

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leonid
Posts: 5
Joined: 04 Jul 2014, 06:29
First name(s): Leonid
Last name(s): Shirkov
Affiliation: AMU
Country: Poland

frozen core approx. with soppa

Post by leonid » 09 Jun 2019, 13:56

Dear Dalton Community,

I'm calculating the dispersion coefficients using SOPPA(CCSD) and I want to use the frozen core approx. which is not the default one in Dalton.
Here is the example for Ne. It looks like Dalton does not recognize the command
.FREEZE
1 0

like e.g. for regular CCSD calculations.


The inputs and the output are attached. What is the best way to define the FC for such calculations?
Attachments
Ne_avtz.out
(46.99 KiB) Downloaded 28 times
Ne_avtz.mol
(99 Bytes) Downloaded 27 times
Ne_avtz.dal
(1.25 KiB) Downloaded 26 times

hjaaj
Posts: 326
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
Middle name(s): Aagaard
Last name(s): Jensen
Affiliation: Universith of Southern Denmark
Country: Denmark

Re: frozen core approx. with soppa

Post by hjaaj » 09 Jun 2019, 15:22

As you have found out, this has not been implemented: the information about frozen orbitals in the CC module is not transferred to the RESPONS module, and therefore Dalton aborts when trying to read the T2 coefficients as if no orbitals were frozen in the CC.

It might work if you try a calculation in two steps:

1. Just the SCF, retrieve the MO coefficients.
2. Use your .dal file with two additions: read in the converged SCF MOs from step 1 and freeze the first orbital in the new SCF (it will be converged in iteration 1). Then RESPONS should know not to include the first orbital in the linear response equations.

hjaaj
Posts: 326
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
Middle name(s): Aagaard
Last name(s): Jensen
Affiliation: Universith of Southern Denmark
Country: Denmark

Re: frozen core approx. with soppa

Post by hjaaj » 09 Jun 2019, 15:23

PS. I recommend using Dalton2018 instead of Dalton2013.

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