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<body class='hmmessage'><div dir='ltr'>Hi, Dear Molpro Community,<br><br>I'm trying to solve the lowest 3 excited states with a particular symmetry and spin in a CASPT2 calculation. The previous state-averaged CASSCF calculation <b>always</b> converges successfully. However, only the first excited state in the CASPT2 calculation can converge. If I include the second or/and third state(s) in a multi-state CASPT2 or solve the second/third state individually, then there is no convergence.<br><br>I have tried to use different CASSCF reference states as the initial guess, modify the level shift or increase the iteration number. None worked so far. Any other things i may try to help the convergence?<br><br>Thanks a lot!<br><br>Sincerely<br><br>yang<br><br><br> </div></body>
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