화학공학소재연구정보센터
Journal of Chemical Physics, Vol.110, No.17, 8233-8235, 1999
Connected quadruples for the frequencies of O-3
Coupled cluster methods with full inclusion of quadruples (T-4) are not yet applicable to O-3 frequencies, but a recently proposed noniterative quadruples method [CCSDT(Q(f))] offers an similar to n(7) evaluation. We report large basis set results for O-3's structure and harmonic vibrational frequencies, improving agreement with experiment over CCSDT.