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<DIV><FONT face=Arial>Dear Molpro developers and users,<BR></FONT></DIV>
<DIV><FONT face=Arial>I am trying to calculate the interaction energy of He-CN(X
2Sigma,ground electronic state) complex. The calculation is performed in Cs
point group.The wave function which asymptotically correlates to CN(X 2Sigma)+He
system is of 2A' symmetry. The CN(A2Pi)state lies approximately 9250 cm−1 above
the X state. In the presence of the He atom, the degeneracy of CN(A2Pi) state is
lifted, giving rise to two adiabatic electronic states, of A' and A'' reflection
symmetry. The two 2A' states, which correlate at large R to CN(X) and
CN(A), mix strongly when the CN bond is stretched slightly beyond its
equilibrium distance.So,I must carry out complete-active-space, selfconsistent
field (CASSCF) calculations for the lowest three electronic states, two of 2A'
and one of 2A'' symmetry. The lowest A' state is mainly dominated by a
configuration( its coefficient greater than 0.9),and a single-reference
description is valid. I thus want to do the RCCSD(T) calculation following
the CASSCF. I try to do as:</FONT></DIV>
<DIV><FONT face=Arial></FONT> </DIV>
<DIV><FONT face=Arial></FONT> </DIV>
<DIV><FONT face=Arial>{rhf;</FONT><FONT face=Arial>occ,7,1}</FONT></DIV>
<DIV><FONT face=Arial>{casscf; occ,8,1; wf, 15,1,1;state,2 ; wf,
15,2,1}</FONT></DIV>
<DIV><FONT face=Arial>{Rccsd(t); occ,8,1; wf,15,1,1 }</FONT></DIV>
<DIV><FONT face=Arial></FONT> </DIV>
<DIV><FONT face=Arial>But the Error message: invalid orbital type for Mpn or
triples: natural. </FONT></DIV>
<DIV><FONT face=Arial></FONT> </DIV>
<DIV><FONT face=Arial> How do I read orbitals from the preceding
CASSF calculation ?</FONT></DIV>
<DIV><FONT face=Arial></FONT> </DIV>
<DIV>
<DIV><FONT face=Arial>Can you give me some suggestions?</FONT></DIV>
<DIV><FONT face=Arial></FONT> </DIV>
<DIV><FONT face=Arial>thanks in advance!</FONT></DIV>
<DIV><FONT face=Arial></FONT> </DIV>
<DIV><FONT face=Arial></FONT> </DIV>
<DIV><FONT face=Arial>Eryin Feng</FONT></DIV>
<DIV><FONT face=Arial></FONT> </DIV>
<DIV><FONT face=Arial>department of physics,</FONT></DIV>
<DIV><FONT face=Arial>Anhui normal
university,China</FONT></DIV></DIV></BODY></HTML>