Dipole moments of open-shell radicals using an analytic linear response approach in the Fock space multi-reference coupled cluster method
|Title||Dipole moments of open-shell radicals using an analytic linear response approach in the Fock space multi-reference coupled cluster method|
|Publication Type||Journal Article|
|Year of Publication||1999|
|Authors||Devarajan A, Pal S|
|Journal Title||Chemical Physics Letters|
We report molecular response properties of open-shell doublet radicals, obtained analytically using Fock space multi-reference coupled-cluster linear response theory wherein the radicals described can be treated as electron-attached states of closed-shell cations. In particular, we report the dipole moments of CH, SiH and NO radicals and the corresponding cations. The results have been compared with finite-field Fock space multi-reference coupled-cluster results using relaxed orbitals as well as those obtained using single-reference coupled cluster based response theory, and with experimental numbers.