[molpro-user] SO ECPs and Hydrogen

Matt Thompson thompsma at jilau1.Colorado.EDU
Fri Jun 3 00:31:35 BST 2005

A colleague presented me with an interesting problem with Molpro 
recently.  He wanted to do a SO calculation of PtH.  As Pt+Molpro = ECP 
  (see the available bases), he chose the ECP60MWB as, I believe, it has 
an SO ECP, and 6311G for H.

The problem occurs when you try a ci;hlsmat,ecp calculation you get an 
Exit 2 with:

  Spin-Orbit Integrals ECPLSX not found


Now, my guess as to this error was that it was looking for an SO ECP for 
hydrogen.  Now, of course you can't have any ECP for hydrogen, so the 
question becomes, can you ever do an X-H SO calculation using 
hlsmat,ecp?  Or, does the MWB ECP just not have an SO ECP (it is hard to 
tell from the basis itself)?

Thank you for any help,
Matt Thompson
Learning just means you were wrong and they were right. - Aram
    Matt Thompson -- http://ucsub.colorado.edu/~thompsma/
    440 UCB, Boulder, CO  80309-0440
    JILA A510, 303-492-4662

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