Methods for excited states

Here we briefly overview the electronic structure methods supported by MLatom via interfaces:

• TDDFT and TDA via interface to PySCF.

• TDDFT via interface to Gaussian.

• AIQM1 and other semi-empirical QM methods implemented in the MNDO program. The excited-state properties can be calculated with fast CIS or slow MR-CI approaches with the above Hamiltonians. Note that AIQM1 also requires installation of TorchANI and dftd4 programs.

• CASSCF via the interface to COLUMBUS.

• ADC(2) via interface to Turbomole.

These methods support calculations of various excited-state properties such as energies, forces, oscillator strengths, and, often, nonadiabatic couplings.

See our paper for more details (please also cite it if you use the corresponding features):

• Lina Zhang, Sebastian Pios, Mikołaj Martyka, Fuchun Ge, Yi-Fan Hou, Yuxinxin Chen, Joanna Jankowska, Lipeng Chen, Mario Barbatti, Pavlo O. Dral. MLatom software ecosystem for surface hopping dynamics in Python with quantum mechanical and machine learning methods. J. Chem. Theory Comput. 2024, 20, 5043–5057. DOI: 10.1021/acs.jctc.4c00468. Preprint on arXiv: https://arxiv.org/abs/2404.06189.