[molpro-user] ECP and 6-31+G* geometry optimization input file structure?

[Paul Ha-Yeon Cheong]

Dear sir or madam,

I am trying to use df_lmp2 to optimize a molecule containing H, C, P,  
and Au.

The initial geometry is from Gaussian DFT calculations (B3LYP,  
LANL2DZ for gold and 6-31+G(d) for everything else).

I would like to redo the optimization using df_lmp2 at the same basis  
set and effective core potential, but so far I have been unable to do  
this. What is the correct input file format?

I attach a shortened input file below with the last lines of the  
output file containing the error message.

Best regards,
Paul Ha-Yeon Cheong


K. N. Houk Group
University of California, Los Angeles
________________________________________________

Input file is:

***, DF_LMP2 optimization in Cartesian coords
memory,100,m

gthresh,energy=1.d-9

geomtyp=xyz
geometry={angstrom,
6
Gaussian B3LYP/6-31+G* + LANL2DZ optimized coordinates
C 4.534309 -1.428111 1.056502
H 4.158319 -1.215555 2.067578
Au -1.386263 -0.129930 -0.090745
P -3.682804 0.081596 0.511538
H -4.256321 1.366492 0.458649
H -4.617657 -0.642154 -0.253050
H -4.062962 -0.308891 1.810154
}

cartesian
basis={
!ecp,au,LANL2DZ;
!spd,au,LANL2DZ;
H=6-31+G*;
C=6-31+G*;
P=6-31+G*;
}

hf
DF-LMP2
{frequencies,sym=auto}
put,xyz,input-geometry.xyz

optg

basis=6-31+G*
DF-LMP2
{frequencies,sym=auto}
put,xyz,input-geometry.xyz
---


Output file end is:
...
  Illegal basis input: H=6-31+G*
? Error
? Input error
? The problem occurs in bascop1

GA ERROR fehler on processor   0
tmp = /u/home3/hcheong/pdir//u/home3/swheele/molpro/lib/ 
molprop_2006_1_i4_p4_tcgmsg.exe.p
Creating: host=n18.bwc.ats.ucla.edu, user=hcheong,
            file=/u/home3/swheele/molpro/lib/ 
molprop_2006_1_i4_p4_tcgmsg.exe, port=33199


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