Apparently, at the shorter distances the order of the states in mrci is different than in the casscf reference function, and this cases the error. This can happen in the vicinity of avoided crossings. Increasing the number of states or increasing nstati option can only help if all the states under consideration can be described in the space of reference configurations. In the present case, it seems that there is an additional state (perhaps a singly excited Rydberg state) which cannot be described by the reference space (you would need more orbitals in the reference wavefunction). You can either reduce the number of states (e.g., state,6) to exclude this higher state, or increase the active orbital space by adding more orbitals. However, with so many states it is often very difficult to find a set of orbitals and states which yield smooth potentials for all geometries. H.-J. Werner On Do, 10 Jun 2004, Wang Mingwei wrote:
>Hello Everyone, > >I am doing a CI calculation at different bonding length. when the r=1.667 or >longer the job was done well. But from r=1.617 it always print such error >information: >NO VECTOR OF INTERNAL CI OVERLAPS SUFFICIENTLY WITH REFERENCE VECTOR 7. >INCREASE NSTATI! > >and the corresponding input file is followed here: > > ci;occ,14,6,6,1;core,8,3,3;closed,10,4,4,1;wf,51,4,1;state,7;option,nstati=10 > e_41(1)=energy(1) > e_41(2)=energy(2) > e_41(3)=energy(3) > e_41(4)=energy(4) > e_41(5)=energy(5) > e_41(6)=energy(6) > e_41(7)=energy(7) > >But after I increased the nstati=12, I get such error info: > > ? Error > ? nm.lt.n > ? The problem occurs in rsjd > > ERROR EXIT > CURRENT STACK: CIPRO MAIN > >What is more confusing is that when r=1.567 the calculation run well. > >Looking forward to your suggestion! >Best regards, >mingwei > > >Mingwei Wang >College of Chemistry and Molecular Engineering >Peking University > >[EMAIL PROTECTED] -- Prof. Hans-Joachim Werner Institute for Theoretical Chemistry University of Stuttgart Pfaffenwaldring 55 D-70569 Stuttgart, Germany Tel.: (0049) 711 / 685 4400 Fax.: (0049) 711 / 685 4442 e-mail: [EMAIL PROTECTED]
