Extensions of the Equation-of-Motion Coupled Cluster Method for Excited States

摘要

The Partitioned Equation-of-Motion- Coupled-Cluster method (P-EOM-CC) for excited states is presented and analytical energies for the method are derived and tested. Also presented are analytical derivatives for the Similarity Transformed Equation-of-Motion-coupled-Cluster method (STEOM-CC). One of the papers that appeared in print was a STEOM-CCSD study of the excited states of this parent molecule for many biologically and potentially industrially significant compounds. The other paper that was prepared and that appeared in the last year was a study of hydrogen bonding and proton affinity in the first excited state of formaldehyde. Studies of such properties are common in the electronic ground state of molecules, but studies of these properties in excited states have been extremely rare.