DD-VMCG

Delayed photoisomerisation of the trans-PSB3 retinal toy model using on-the-fly quantum dynamics

We explore the trans–cis photoisomerisation process in a representative retinal protonated Schiff base known as trans-PSB3, employing the quantum dynamics method direct dynamics variational multiconfigurational Gaussian -DD-vMCG- in full dimensionality, i.e., 36 degrees of freedom on potential energy surfaces computed on-the-fly using the SA(2)-CAS(6,6)SCF electronic structure method with the 6-31G basis set…

Modeling Photodissociation: Quantum Dynamics Simulations of Methanol

A comprehensive computational study of the gas-phase photodissociation dynamics of methanol is presented. Using a multiconfigurational active space based method (RASSCF) to obtain multidimensional potential energy surfaces (PESs) on-the-fly, direct quantum dynamics simulations were run using the variational multi-configurational Gaussian method (DD-vMCG)…

Prediction Through Quantum Dynamics Simulations: Photo-excited Cyclobutanone

Quantum dynamics simulations are becoming a standard tool for simulating photo-excited molecular systems involving a manifold of coupled states, known as non-adiabatic dynamics. While these simulations have had many successes in explaining experiments and giving details of non-adiabatic transitions, the question remains as to their predictive power…