Dear Molpro users,<br><br>Any advice about this error message for a SAPT calculation?<br><br> Transform atomic integrals<br> ==========================<br> ?ERROR IN GET_INFO: RECORD    6101.2 CONTAINS WRONG BASIS DIMENSION: 1063    0    0    0    0    0    0    0<br>
<br> GLOBAL ERROR fehler on processor   0<br><br>Here's a compressed input deck:<br><br>file,2,aug.wfu,new<br>file,3,aug.aux,new<br>memory,500,m<br>gthresh,energy=1.d-8,grid=1.d-8<br><br>gdirect<br><br>geomtyp=xyz<br>
geometry={<br>59<br>complex2<br><span style="background-color: rgb(255, 255, 0);">(I deleted the atoms from here for compression purposes.)</span><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=6101.2<br>monB=6102.2<br><br>! monomer A (host, inner part is dummy)<br>dummy,H1,N2,C3,N4,C5,C6,C7,N8,N9,C10,N11,H12,H13,H14,H15,H45,N46,C47,O48,N49,C50,O51,C52,C53,C54,H55,H56,H57,H58,H59<br>
{df-ks,lda;<br>start,orbital=atdens;<br>save,$monA}<br>sapt;monomerA<br><br>! monomer B (inner part, host is dummy)<br>dummy,H16,N17,C18,O19,N20,C21,N22,C23,C24,H25,H26,H27,H28,H29,N30,C31,N32,N33,C34,C35,C36,O37,N38,C39,N40,H41,H42,H43,H44<br>
{df-ks,lda;<br>start,orbital=atdens;<br>save,$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>