Abstract:
In this article, we present analytical dipole moments and dipole polarizabilities
of oxygen mono°uoride and nitrogen dioxide using the recently developed constrained vari-
ational approach in Fock-space multi-reference coupled-cluster singles and doubles (CVA-
FSMRCCSD) method. Both these molecules are important in atmospheric chemistry. The
near-degeneracy in low-lying states of these molecules demands for MR description of the
wavefunction. We also report our study of variation in the properties of oxygen mono°u-
oride with respect to basis set. Benchmark results, wherever available, have been duly
reported for comparison.