[molpro-user] Unknown df_basis_exch Error

Harvey Wasserman hjwasserman at lbl.gov
Tue May 6 01:31:57 BST 2014


Hi,

On our Cray systems using a build of version 2010.1.26, a user gets the error

                                   MP2-F12 implementation by H.-J. Werner, 2007

                   Density fitting integral evaluation by F.R. Manby, 2003,2007, G. Knizia, 2010

 Unable to assign basis for exchange fitting.Please specify DF_BASIS_EXCH
 ? Error
 ? Unknown df_basis_exch
 ? The problem occurs in f12_default_bases

Could someone suggest what this might be from?  Apparently, the job runs
successfully elsewhere.  Thanks in advance.

Entire input follows:

***, name

memory,500,m

angstrom

GEOMETRY={
Mg
O1 
C1 
H1 

etc. 
}

text, extrapolate mp2-f12/CBS with vdz-f12 and vtz-f12
basis=vdz-f12

text,calculation for dimer
hf
mp2-f12
extrapolate,basis=vdz-f12:vtz-f12
e_dim_mf_cbs=ecbs

text,cp calculation for mof
dummy,C8,O7,O8
hf
mp2-f12
extrapolate,basis=vdz-f12:vtz-f12
e_mA_CP_mf_cbs=ecbs

text,cp calculation for co2
dummy,Mg1,O1,O2,O3,O4,O5,O6,C1,C2,C3,C4,C5,C6,C7,H1,H2,H3,H4,H5,H6
hf
mp2-f12
extrapolate,basis=vdz-f12:vtz-f12
e_mB_CP_mf_cbs=ecbs

e_int_mf_cbs= e_dim_mf_cbs - e_mA_CP_mf_cbs - e_mB_CP_mf_cbs



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