Author Topic: frozen core and full core calculations  (Read 7658 times)

golden

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frozen core and full core calculations
« on: March 29, 2013, 11:18:02 PM »
Hi All,
  Is it possible to assign a frozen core / full core calculations using the define?
In my system I do have gold atoms which uses the pseudo potential , ecp basis set.

Thanks


antti_karttunen

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Re: frozen core and full core calculations
« Reply #1 on: April 01, 2013, 03:58:19 PM »
Hi,

You can setup frozen cores for rimp2/ricc2 modules calculations under the mp2/cc submenu in the last "main" menu of Define. Just choose the "freeze" option within these menus.

Antti

golden

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Re: frozen core and full core calculations
« Reply #2 on: April 02, 2013, 05:49:50 PM »
Thanks for the reply, what I would like to achieve is to employ an double zeta basis set with a [1s2-4f14] frozen core for Au. As I have tried the "freeze" option by the menu, it seems to freeze the orbital shells of the complete molecule it self. Which I think is not what I want. If I am wrong please correct me.


antti_karttunen

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Re: frozen core and full core calculations
« Reply #3 on: April 03, 2013, 07:45:35 AM »
Hi,

Yes, by default freeze acts on the complete system. If you want to freeze orbitals belonging to indivual atoms, you might need quite a bit of handwork (depending on the system). Is there some reason why you don't want to freeze all core orbitals? And if you are not freezing all core orbitals, are you sure that your basis set is able to describe the correlation within the core orbitals? DZ sounds a bit smallish to me.

Antti

Arnim

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Re: frozen core and full core calculations
« Reply #4 on: April 06, 2013, 12:26:04 PM »
Hi,

your basis set for Au probably uses an ECP. If your desired frozen core is already in the ECP, you can't freeze or unfreeze these electrons anymore.

Cheeres,

Arnim