Method Development

Posts

Jun 1, 20233 min read

OpenMolcas: 2023 release

We have contributed to some of the new developments included in the latest release of the OpenMolcas electronic structure package...

May 25, 20233 min read

Book chapter in Theoretical and Computational Photochemistry: nonlinear spectroscopies

We have contributed a book chapter reviewing different methods to model linear and nonlinear spectroscopies in molecular systems...

Jun 1, 20212 min read

Molecular Excited State Calculations with Adaptive Wavefunctions on a Quantum Eigensolver Emulation

An adaptive scheme is used to reduce the cost of molecular excited states and increase their feasibility in Noisy Intermediate-Scale...