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

[Grant Hill]

Dear Paul,

As you are wanting to use the 6-31+G* basis set in most cases it may be
best to do something like:

basis={
default,6-31+G*
ecp.....
}

Note, I haven't checked to see if the 6-31+G* basis is contained in the
basis set library.

I also noticed that you don't specify an auxiliary basis, so your
df-lmp2 calculation is unlikely to produce the desired result.
Specifying a fitting basis is covered quite well in Section 15 of the
molpro users manual and I can try to provide some help if this is
insufficient.

Regards,

Grant Hill




On Mon, 2006-12-11 at 23:25 -0800, Paul Ha-Yeon Cheong wrote:
> 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
> 
> 
> 
>