Multireference space without first solving the configuration interaction problem

• Published in: Journal of computational chemistry Vol. 35; no. 4; pp. 313 - 323
• Main Authors: Glushkov, Vitaly N., Assfeld, Xavier
• Format: Journal Article
• Language: English
• Published: United States Blackwell Publishing Ltd 05.02.2014; Wiley Subscription Services, Inc
• Subjects: correlation energy; excited states; Mathematical functions; Mathematical problems; Molecular chemistry; Molecules; multireference perturbation theory; orthogonality constraints; Quantum physics; Vector space; correlation energy; orthogonality constraints; multireference perturbation theory; excited states

We further develop an idea to generate a compact multireference space without first solving the configuration interaction problem previously proposed for the ground state (GS) (Glushkov, Chem. Phys. Lett. 1995, 244, 1). In the present contribution, our attention is focused on low‐lying excited state...