[molpro-user] basis set for Co-based organometallic compound

odmitr at UDel.Edu odmitr at UDel.Edu
Tue Apr 10 22:05:07 BST 2007

Dear colleagues,
I am having troubles with doing simple single point HF calculation (I need to 
at the orbitals and then do CASSCF and rpt2) on big Co-based organometallic 
molecule (98 atoms). For some reason when I use LANL2DZ for Co and vdz for 
rest (organics) atoms, I am getting wrong charge on Cobalt (17 instead of 27). 
Could you please give me correct examples of doing something like this, coulde 
another metall, whatever...I just need to see how to put this basis things 
I am sure it was done a lot before me and I am just wasting my time on trying to 
find this "experimentally":). I read the manual section 100 times:). I've already 
spent 1 week on trying to figure out it myself with the help of manual and my 
intuition. I would be much much much gragteful seeing examples. Thanks in 
Olga Dmitrenko

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