Fock-space multi-reference coupled-cluster response with the effect of triples on dipole moment of ClO and SF radicals

Journal of Chemical Sciences

Debarati Bhattacharya¹  Sourav Pal1¹  Lalitha Ravichandran¹  Nayana Vaval¹ 

[1] Physical Chemistry Division, National Chemical Laboratory (CSIR), Pune 411 008, India$$

关键词: Fock-space;    Lagrangian;    triples;    dipole moment.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

Dipole moment calculations of SF and ClO radicals have been carried out using the recently developed partial triples correction to Fock-space multi-reference coupled cluster method. Theoretical calculation of the doublet SF and ClO radicals is useful due to their importance in atmospheric chemistry. The dipole moments of these radicals are extremely sensitive to correlation effects. A brief insight to the way the triples correction has been implemented is presented. We compare the results obtained from our analytic response treatment with that of restricted open Hartree-Fock (ROHF) calculations. Results are presented for both relaxed and non-relaxed approach in the ROHF method. Results suggest the importance of triples corrections. The effects of orbital relaxation are also analysed from the results.

【 授权许可】

Unknown