Subject: ODD Electron number in a ECP calculation using GAMESS-US

From: antonio luiz oliveira de noronha <[email-masked]>
Date: Wed, 9 Apr 2003 14:41:06 -0300 (BSC)

Hi

I'm trying a calculation using a pseudopotential that has a odd number of
electrons in the core. And I'm using GAMESS.

As far as I can see the GAMESS don't accept that given the wrong
multiplicity for calculation.

Example

Using a f function for europium an f 7 element.

My pseudopotential include all 7 f unpaired electron. The valence shell
has a closed shell.

For the calculation, as I set the unpaired electron inside the core and
the valence has a closed shell, I expect the multiplicity as been singlet.
However, the program seems to read the total number of electron before
assigning the pseudopotential, what causes the calculation to stop due to
the wrong multiplicity.

Is there anyone has any idea about how may I fix this?

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|Antonio Luiz Oliveira de Noronha   -   [email-masked]    |
|EEPEMM - Eletronic Spectra and Electromagnetic Properties of Molecules|
|Theoretical Physical Chemistry                                        |
|Chemistry Departament - DQ                                            |
|UFMG - Federal University of Minas Gerais - Brazil                    |
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