[molpro-user] CBS extrapolation for scs-mp2

[Robert Zaleśny]

Dear Ersin,
the following piece of input allows you to compute BSSE-corrected
interaction energies at the SCS-MP2 lavel of theory:
***********************
df-hf,df_basis=vtz
df-mp2
e_dimer=EMP2_SCS

dummy, atom3,atom4

df-hf,df_basis=vtz
df-mp2
e_monA_dim=EMP2_SCS

dummy, atom1,atom2
 
df-hf,df_basis=vtz
df-mp2
e_monB_dim=EMP2_SCS
 
e_int_bsse=(e_dimer - e_monA_dim - e_monB_dim)*tokcal
***************

Best regards,
Robert Zalesny

.................... Original message from ERSIN YURTSEVER  ....................
> Hello
> 
> I am trying to do CBS extrapolation for SCS-MP2 including BSSE correction starting with vdz basis and using vdz and vtz(as a test case). My understanding is that the extrapolation is carried out for MP2. (I have tried MP2 with scsfacs, scsfact. Still extrapolates MP2).  So I need to extract extrapolated SCS-MP2 energies for fragments as well. Form the output file, I get all energies with vdz basis. Form log files I should get the rest. For the supermolecule energies for vtz and vqz are printed; however, for fragments I can only find vtz for the first fragment and vqz for the second.
> 
> How can I get all SCS-MP2 energies printed?
> 
> Thanks
> 
> Ersin
> 
> PS.Attached is the input file.

> ***,c6
> memory,100,m
> t=60.0
> rc=1.335472  
> dik=90.0
> 
> rd=3.1
> rd2=rd+1.1395
> 
> geometry={angstrom;
> q
> C1 1 rc
> C2 1 rc  2  t
> C3 1 rc  3  t  2  180.0
> C4 1 rc  4  t  3  180.0
> C5 1 rc  5  t  4  180.0
> C6 1 rc  6  t  5  180.0
> C7 1 rd   2 dik 3  dik
> O1 1 rd2  2 dik 3  dik
> }  
> 
> basis=vdz
> 
> hf
> mp2
> extrapolate,basis=vtz:vqz
>  
> dummy,c7,o1
> basis=vdz
> hf
> mp2
> extrapolate,basis=vtz:vqz
> 
> 
> dummy,c1,c2,c3,c4,c5,c6
> basis=vdz
> hf
> mp2
> extrapolate,basis=vtz:vqz
> 

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