Posted by yoyo on March 19, 2006 at 15:01:00:
As you mentioned before, with MOLCAS 6.2 we can not get the geometry of conical intersection, but we could locate the IC or ISC between diffrent spin or symmetry states. IF I located a IC between the 1A’ and 1A'' states (they are different symmetry singlet states) by molcas 6.2,the crossing is just a internal crossing. But I found the symmetry of the IC is 1A'',which could couple the A' and A'' symmetry, so could I consider it to be a conical intersection point?