Computational Theoretical Chemistry¶
Tutorials, workflows, documentation and reproducible computational protocols.
Supported Software¶
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Gaussian
Industry-standard electronic structure package for quantum chemical calculations.
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GAMESS
General Atomic and Molecular Electronic Structure System for ab initio methods.
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ORCA
Modern, efficient quantum chemistry program for spectroscopy and reactivity studies.
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MCTDH
Multi-Configuration Time-Dependent Hartree method for quantum dynamics simulations.
Featured Tutorials¶
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Tutorial
Transition State Search
Locate and verify first-order saddle points connecting reactants and products along a reaction path.
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Tutorial
CASSCF
Multireference electronic structure calculations for excited state analysis.
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Tutorial
Wave Packet Propagation: Quantum Nuclear Dynamics
Run ab initio molecular dynamics trajectories for reactive systems, get time evolution of population along states and plot the absorption spectrum.
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Tutorial
NEVPT2
Run N electron-valence Pertubation using and analyze dyanmical and static correlations for molecular systems.
Research Areas¶
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Photochromism
Computational studies of photochromic molecular switches, excited-state mechanisms, and light-induced structural transformations.
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Singlet Fission
Quantum chemical and quantum dynamical investigations of singlet fission, multiexciton generation, and ultrafast excited-state processes.
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Molecular Magnetism
Electronic structure calculations of molecular magnets, magnetic exchange interactions, spin coupling, and magnetic anisotropy.
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Vibrational Quenching
Theoretical analysis of vibrational energy relaxation, non-radiative decay pathways, and vibrational mode coupling.
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Quantum Nuclear Dynamics
Quantum dynamical simulations of nuclear motion, wavepacket propagation, nonadiabatic dynamics, and MCTDH-based methodologies.
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Variable-Temperature NMR
Computational investigation of dynamic molecular processes, conformational exchange, and temperature-dependent NMR spectroscopy.