Dear Molpro users,<br><br>Any advice about this error message for a SAPT calculation?<br><br><b><u>Error:</u></b><br> Density functional group LDA=DIRAC+VWN5<br> Functional: DIRAC(Automatically generated DIRAC)                              Gradient terms: 0<br>
 Functional: VWN5(Automatically generated VWN5)                                Gradient terms: 0<br> Use grid at  1800.2<br><br> Functional: DIRAC                     Factor:  1.0000<br> Functional: VWN5                      Factor:  1.0000<br>
<br> unknown radial quadrature scheme ~A<br> GLOBAL ERROR fehler on processor   0<br><br><b><u>Input file</u> (atoms deleted)</b><br>file,2,J-18-4-5.wfu<br>file,3,J-18-4-5.aux<br>memory,500,m<br>gthresh,energy=1.d-8,grid=1.d-8<br>
<br>gdirect<br><br>geomtyp=xyz<br>geometry={<br>28<br>1-2bps<br><u style="background-color:rgb(255,255,0)">(atoms deleted for compression purposes)</u><br>}<br><br>basis={<br>default,avdz<br>set,jkfit<br>default,vtz/jkfit<br>
set,mp2fit<br>default,avdz/mp2fit}<br>int<br><br>! wf<br>monA=4201.2<br>monB=4202.2<br><br>! monomer A (host, inner part is dummy)<br>dummy,N1,C2,O3,N4,C5,N6,C7,C8,H9,H10,H11,H12,H13<br>{df-ks,lda;<br>start,orbital=atdens;<br>
save,$monA}<br>sapt;monomerA<br><br>! monomer B (inner part, host is dummy)<br>dummy,N14,C15,O16,N17,C18,O19,C20,C21,C22,H23,H24,H25,H26,H27,H28<br>{df-ks,lda;<br>start,orbital=atdens;<br>save,$monB}<br>sapt;monomerB<br><br>
! SAPT interaction energy<br>grid; gridthr,1d-5<br>{sapt;intermol,ca=$monA,cb=$monB,icpks=0,fitlevel=3<br>dfit,basis_coul=jkfit,basis_exch=jkfit,basis_mp2=mp2fit,cfit_scf=3}<br><br>Kindest regards,<br><br>Artis<br><br><br>