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25.4.3 Calculate an EOM-CCSD state most similar to a given CIS state

This example shows how to force the convergence of the EOM-CCSD program to a state, which resembles at most a given CIS state. hf_eom_conv.com In this example the CIS state 2.4 corresponds to the EOM-CCSD state 1.4!



molpro@molpro.net
Sep 24, 2008