Fractional Nuclear Charges?

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Joined: 12 May 2015, 12:45
First name(s): Stefan
Middle name(s): J.
Last name(s): Vuckovic
Affiliation: VU University
Country: Netherlands

Fractional Nuclear Charges?

Post by s_vuckovic » 12 May 2015, 13:31

Dear all,

Is it possible to use the fractional nuclear charges for atomic CI calculation?



Posts: 334
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
Middle name(s): Aagaard
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Affiliation: Universith of Southern Denmark
Country: Denmark

Re: Fractional Nuclear Charges?

Post by hjaaj » 13 May 2015, 14:15

If you use a basis set from a basis set library, you can only use fractional charges for which the nearest integer is the true charge (e.g. between 9.51 and 10.49 for Neon). The BASLIB routine uses nearest integer of the specified charge to find the basis set (this is not documented in the manual, but this is how it is done, so it should work).

If you do not use a basis set library file, but specify the basis set explicitly in the .mol file, you can choose any charge you want without Dalton complaining. If I wanted to do that, I would first run a calculation with the correct charge, specifying the desired basis set. I would then use the DALTON.BAS file in the .tgz file as the new .mol file, after changing the atomic nuclear charge to the desired fractional value.

- Hans Jørgen.

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