CCL: Energy convergence around conical intersection

 Sent to CCL by: "Sherin   Alfalah" [shireen.alfalah-*-yahoo.com]
 Dear CCL users,
 We are trying to run energy calculations for some points around a conical
 intersection. I am facing some problems in convergence for the excited state. To
 reach MCSCF convergence, we try to read some molecular orbitals of other close
 points or to run the energy calculations for the excited state with more weight
 of the ground state for example "0.1 or 0.2". In the conical
 intersection region, reading different vectors may lead to different stationary
 points with different energies.  I am a bit confused about the most proper way
 to have convergence. Shall it be the choice of method that gave the lowest
 energy or what? How can I know that I am not over shooting the minimum?
 We are using GAMESS, I am wondering if the results we have are due to chemical
 reasons or some artificial results of GAMESS software.
 I think that having more weights of the ground state, is reasonable since the
 points are within the conical intersection area?
 I am wondering about the most proper way to obtain convergence? and also if some
 one has any experience or know some tricks that may be useful to obtain
 convergence? Also, any information or discussion for this issue would be highly
 appreciated.
 Thanks in advance.
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 Sherin Alfalah
 PhD Student
 Theoretical Chemist
 Chemistry Department
 AlQuds University
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