Calculating vibrational energies and wave functions of vinylidene using a contracted basis with a locally reorthogonalized coupled two-term Lanczos eigensolver.
We use a contracted basis+Lanczos eigensolver approach to compute vinylidene-like vibrational states of the acetylene-vinylidene system. To overcome problems caused by loss of orthogonality of the Lanczos vectors we reorthogonalize Lanczos vector and use a coupled two-term approach. The calculations are done in CC-HH diatom-diatom Jacobi coordinates which make it easy to compute states one irreducible representation at a time. The most costly parts of the calculation are parallelized and scale well. We estimate that the vinylidene energies we compute are converged to approximately 1 cm(-1).
Tremblay
Jean Christophe
JC
Département de chimie, Université de Montréal, C.P. 6128, succursale Centre-ville, Montréal (Québec) H3C 3J7, Canada. trembj@magellan.umontreal.ca
Carrington
Tucker
T