[molpro-user] Unknown df_basis_exch Error

[Andy May]

Harvey,

It runs fine with 2012.1. For 2010.1 you will need to do as it suggests, 
i.e. specify df_basis_exch. You can see examples of this in the examples 
and regression tests:

 > grep -i df_basis_exch examples/* testjobs/*
examples/br2_f12_multgem.com:explicit,ri_basis=ri,df_basis=dfmp,df_basis_exch=def2-qzvpp/jkfit
examples/h2o_basissets1.com:ccsd(t)-f12,df_basis=df,df_basis_exch=jk,ri_basis=ri
examples/h2o_basissets2.com:ccsd(t)-f12,df_basis=df,df_basis_exch=jk,ri_basis=ri
examples/h2o_basissets3.com:ccsd(t)-f12,df_basis=avtz/mp2fit,df_basis_exch=avtz/jkfit,ri_basis=avtz/optri
testjobs/br2_f12_multgem.test:explicit,ri_basis=ri,df_basis=dfmp,df_basis_exch=def2-qzvpp/jkfit,gem_opt_full=1
testjobs/h2o_f12_2b.test:explicit,pairs=all,singles=0,gem_omega=2.0,gem_beta=1.0,df_basis_exch=dfex,ri_basis=avqz(u)/orbital,thrcabsa_rel=1.d-8

Although it won't help this situation, 2010.1.26 is nearly 2 years 
behind with updates, I would recommend to update to the latest 
(2010.1.40) if you get a chance, or perhaps upgrade to version 2012.1.

Best wishes,

Andy


On 06/05/14 01:31, Harvey Wasserman wrote:
> 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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