[molpro-user] naming custom basis sets

[H. -J. Werner]

I don't think you can currently save a basis set definition for the
orbital basis. But you can write your basis definition into a different 
file (e.g. mybasis) and include it wherever needed, e.g.

geometry={he}
basis=sto-3g
hf
include mybasis
hf


Or you can put the basis block into a procedure definition:


geometry={he}

procedure loadbasis   !procedure definition
basis={
default,vtz
}
endproc


basis=sto-3g
hf               !hf using sto-3g

loadbasis        !execute procedure loadbasis

hf               !hf using basis vtz (defined in procedure loadbasis)




On Mo, 03 Jul 2006, Kelly Higgins wrote:

>Hi Everyone,
>
>Is there a way to name a basis block within an input file so that it can 
>be referred to by the name?  For example, I have a multi-line 
>basis={...} input that I would like to use in multiple places in the 
>input after using the sto-3g basis but I don't want to have to put in 
>the whole definition each time I switch back to it.  I've tried saving 
>the whole primitive basis definition in a string variable but I can't 
>get it to work.  It's really just a matter of having a cleaner input file.
>
>Thanks,
>Kelly Higgins

-- 
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 64400
Fax.: (0049) 711 / 685 64442
e-mail: werner at theochem.uni-stuttgart.de