[molpro-user] localized orbitals

[Glen Jenness]

Dear Molpro users,
Recently I got some advice on localizing orbitals in benzene for a
DF-DFT-SAPT benzene-water calculation.
If I'm understanding chap.19 of the manual on orbital localization, I need
to do the regular calculation, localize the orbitals, save them, and then
rerun with the new localized orbitals.
I have done this, and it seems to work okay, however I'm still getting the
pipeks error that I had before.
Can anyone clarify if I'm running this right?  I've included my input and
attached my output.
Thanks,
Glen Jenness
Jordan Group
Department of Chemistry
University of Pittsburgh

***,DF-DFT-SAPT
 memory,170,m
 geomtyp=xyz
 geometry={nosym;angstrom;
 15
 benzene-water rox=3.25680a
 C1        .000000     .000000    1.399100
 C2       1.211656     .000000     .699550
 C3       1.211656     .000000    -.699550
 C4        .000000     .000000   -1.399100
 C5      -1.211656     .000000    -.699550
 C6      -1.211656     .000000     .699550
 H1        .000000     .000000    2.486500
 H2       2.153372     .000000    1.243250
 H3       2.153372     .000000   -1.243250
 H4        .000000     .000000   -2.486500
 H5      -2.153372     .000000   -1.243250
 H6      -2.153372     .000000    1.243250
 O1       -.252892   -3.243329    -.153660
 H7        .554224   -3.433747     .336887
 H8       -.289964   -2.277294    -.175840
 }
 basis={
 default,avdz
 h1,default,vdz
 h2,default,vdz
 h3,default,vdz
 h4,default,vdz
 h5,default,vdz
 h6,default,vdz
 set,jkfit
 default,vtz/jkfit
 set,mp2fit
 default,avdz/mp2fit
 h1,default,vdz/mp2fit
 h2,default,vdz/mp2fit
 h3,default,vdz/mp2fit
 h4,default,vdz/mp2fit
 h5,default,vdz/mp2fit
 h6,default,vdz/mp2fit
 }

 ca=2101.2
 cb=2102.2

 dummy,o1,h7,h8
 {df-ks,pbe0;orbital,2100.2
 dfit,basis_coul=jkfit,basis_exch=jkfit}
 locali,pipek;pipek,method=2,delete=2,mergedom=1;orbital,2100.2
 {df-ks,pbe0;start,2100.2
 dfit,basis_coul=jkfit,basis_exch=jkfit
 save,$ca}
 sapt;monomera

 dummy,c1,c2,c3,c4,c5,c6,h1,h2,h3,h4,h5,h6
 {df-ks,pbe0
 dfit,basis_coul=jkfit,basis_exch=jkfit;
 start,atdens;save,$cb}
 sapt;monomerb

 {sapt;intermol,ca=$ca,cb=$cb,fitlevel=3
 dfit,basis_coul=jkfit,basis_exch=jkfit,basis_mp2=mp2fit,cfit_scf=3}
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