[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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