We report an implementation of analytic gradients for spinor-based relativistic coupled-cluster singles and doubles with a non-iterative triples correction [CCSD(T)] method. Combined with exact two-component theory to treat relativistic effects, this analytic gradient technique enables geometry optimization and vibrational frequency calculations for heavy-element-containing molecules with accurate treatments of both electron-correlation and relativistic effects. Benchmark calculations of equilibrium structures for molecules containing early actinide elements, together with a study of the infrared spectra for these molecules with anharmonic contributions taken into account are presented to demonstrate the accuracy and applicability of the new computational techniques.

Analytic gradients for spinor-based relativistic coupled-cluster methods and geometry optimization for heavy-element-containing molecules

Where thousands of chemistry professionals meet to share ideas and advance scientific and technical knowledge. Spring 2023 abstracts, posters, and presentations will launch at the end of March.

ACS Spring 2023

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.