Q. Excited and ionized states of ethylene

 

A. For the valence excited states and ionized states, a recommended basis sets is the triple-zeta and polarization d-function for the C atoms, and the double-zeta and polarization p-function for the H atoms. These basis sets are augmented with Rydberg s and p set on carbons and two diffuse d-functions on the center of the bond.

  For calculating Rydberg states, at least additional s and p type Rydberg functions should be included. See test634 and its description in the Part-I-L of the SAC-CI guide. See also previous articles

H. Nakatsuji, J. Chem. Phys. 80 (1984) 3703.

  C.C. Ballard, M. Hada, and H. Nakatsuji, Bull. Chem. Soc. Jpn. 69 (1996) 1901.

J. Hasegawa, M. Ehara, and H. Nakatsuji, Chem. Phys. 230 (1998) 23.