Congratulations to our PhD student Tommaso Nottoli for his publication entitled: “Second-Order CASSCF Algorithm with the Cholesky Decomposition of the Two-Electron Integrals”. In this contribution, we present the implementation of a second-order complete active space–self-consistent field (CASSCF) algorithm in conjunction with the Cholesky decomposition of the two-electron repulsion integrals.
Congratulations to our PhD student Tommaso Nottoli for his publication entitled: “A black-box, general purpose quadratic self-consistent field code with and without Cholesky decomposition of the two-electron integrals”. In this work, we present the implementation of a quadratically convergent self-consistent field (QCSCF) algorithm based on an adaptive trust-radius optimization scheme for restricted open-shell Hartree–Fock (ROHF), restricted Hartree–Fock (RHF), and unrestricted Hartree–Fock (UHF) references.
Congratulations to our PhD student Michele Nottoli for his publication entitled: Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation. In this work, we present the implementation of a fully coupled polarizable QM/MM/continuum model based on the AMOEBA polarizable force field and the domain decomposition implementation of the conductor-like screening model.
We present two novel linear fused pyran-dioxane based bi- and tricycles, synthesized with total stereoselectivity from a glycal derived vinyl epoxide. Chiral heteropolycyclic structures are widespread in compounds of high pharmaceutical relevance. In particular, linear fused pyran-dioxane based polycycles can be found in several naturally occurring molecules, and among them, cardiac glycosides and antibiotic spectinomycin are characterized by a cis–cisoid–trans geometry.
