notation for Midi! basis sets

[Matt Hodges]

>>>>> Seth Olsen writes:

 > I am running SA-CASSCF calcs on a series of substituted
 > fluorophores. I have decide that the MIDI! basis set should be good
 > for what I'm doing, but can't seem to get it to work. I'm told that
 > there is no Midi! basis set for carbon, which should not be the
 > case. I want to know if I'm inputting the basis set name correctly.
 > I've tried basis=midi_bang, midi-bang and midi!, and none work. Am
 > I using an incorrect name for this basis set? The library indicates
 > that it should be available and I have found and examined the
 > midi_bang.libmol file, which appears to be in order. Thanks in
 > advance.

This is because the Midi! basis is not listed in lib/defbas. You can
use `libmol' to get the basis set data in a suitable format for Molpro
input using something like:

    $ ./molpro2002.6/bin/libmol -p1 -f molpro -e C -k midi-bang
    !s,C,midi-bang;c;
    s,C,153.172260,23.073030,4.923290,5.725570,0.455040,0.147070;
    c,1.3,0.070740,0.395380,0.663311;
    c,4.5,-0.081380,0.574853;
    c,6.6,1.000000;
    !p,C,midi-bang;c;
    p,C,4.251310,0.863270,0.201350;
    c,1.2,0.109931,0.462713;
    c,3.3,1.000000;

which can then be used as follows:

    basis={
    !s,C,midi-bang;c;
    s,C,153.172260,23.073030,4.923290,5.725570,0.455040,0.147070;
    c,1.3,0.070740,0.395380,0.663311;
    c,4.5,-0.081380,0.574853;
    c,6.6,1.000000;
    !p,C,midi-bang;c;
    p,C,4.251310,0.863270,0.201350;
    c,1.2,0.109931,0.462713;
    c,3.3,1.000000;
    }

We'll have a look at updating lib/defbas to include midi-bang and
perhaps other basis sets for which there are existing .libmol files.

-- 
Dr. Matt Hodges
School of Chemistry
University of Birmingham