Want to optimize and see energy for different multiplicity. Getting two types of error L510 and L702. i have attached the input and output file. Calculations are done in gaussian 9.
For L510 error, see https://www.researchgate.net/post/Frequency_calculations_for_CASSCF_procedure
OI think the 702 error has something to do with frequency calculations as well -- it may have to do with second derivatives of the two-electron integrals. See https://www.csus.edu/indiv/g/ghermanb/research_foo/g09ur/m_linklist.htm
Dear Rohit,
In general, any time an unknown error raises I recommend you to restart the calculation with #p (i.e. #p opt casscf(3,6)/cc-pVTZ), it prints more information and sometimes it's the only thing you need to know what is going on. Try to do this for the L702 error, because I don't know the reason for it and maybe this could help.
For the L510 error try #p opt casscf(6,12,fulldiag)/cc-pVTZ, it changes the diagonalization method for the CI matrix (which apparently is what is failing), see more at: https://gaussian.com/cas/ (it's the page for Gaussian16, but the keyword was already available on Gaussian09)
Hope you find it helpful
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