[molpro-user] Input inquiry: ECP and 6-31+G* mixed basis + ecp input?

Paul Ha-Yeon Cheong hycheong at chem.ucla.edu
Wed Dec 13 19:34:36 GMT 2006

Dear molpro users,

Thanks to everyone that responded to my previous e-mail.  
Unfortunately, I am still stuck on the same step.

I would like to do a molpro geometry optimization using df_lmp2 using  
a mixed basis set and ECP (LANL2DZ for gold and 6-31+G(d) for  
everything else), but so far I have been unable to do this.

I have set the default basis to vtz, and then set the ecp and basis  
for Au as LANL2DZ, but I get an error out. I attach the input and  
output below.

What should I put in the input basis section to get this to work  

Thank you for your time,
Paul Ha-Yeon Cheong

I typed in the input file:

And I get an error in the output file:
  Orbital guess generated from atomic densities.  Occupancy:   53
cannot find default basis VTZ for atomic number 79  type=FIT   
context=JFIT JKFIT  attributes=

GA ERROR fehler on processor   0
tmp = /u/home3/hcheong/pdir//u/home3/swheele/molpro/lib/ 
Creating: host=n11.bwc.ats.ucla.edu, user=hcheong,
molprop_2006_1_i4_p4_tcgmsg.exe, port=32964

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