n125287SE Academic Article uri icon

abstract

  • The static and dynamic dipole polarizabilities of C2H2 molecule are calculated using the time-dependent Hartree-Fock (TDHF) scheme and its multiconfiguration extension, the MCTDHF method. These methods provide the correct linear response to optimized single configuration and multiconfiguration wavefunctions, respectively. Hence, MCTDHF includes correlation effects for the polarizability. For the static polarizability we find (0) = 31.37 au and - (0) = 19.34 au in the TDHF approximation and for an initial MCTDHF calculation including in the complete active space only the 2g, 2u, 3g, 3u, 1u and 1g orbitals (0) =28.75 au and - (0) = 17.44 au. 1988.

published proceedings

  • Chemical Physics Letters

author list (cited authors)

  • Jaszuski, M., Rizzo, A., & Yeager, D. L.

publication date

  • January 1, 1988 11:11 AM