Getting Started

Welcome to Computational Theoretical Chemistry.

If you are new to computational chemistry, the large number of methods and software packages can seem overwhelming. The best place to begin is not by choosing a program, but by identifying the scientific problem you want to solve.

Select the learning path that best matches your research goal.

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• Density Functional Theory (DFT)

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  Study reaction mechanisms, optimize molecular structures, locate transition states, calculate reaction energies, and investigate thermodynamic properties using modern density functional theory methods.

  Begin Learning

• Electronic Structure Theory

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  Learn electronic structure methods ranging from Hartree–Fock (RHF) to multireference approaches such as CASSCF and XMCQDPT for studying ground states, excited states, and strongly correlated systems.

  Begin Learning

• Quantum Nuclear Dynamics

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  Explore the quantum mechanical motion of nuclei using wavepacket dynamics, potential energy surfaces, vibronic Hamiltonians, and the MCTDH method.

  Begin Learning

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Not sure where to start?

Your research goal	Recommended path
Study reaction mechanisms or molecular properties	Density Functional Theory (DFT)
Investigate electronic states or electron correlation	Electronic Structure Theory
Simulate molecular motion and time-dependent processes	Quantum Nuclear Dynamics

As the website grows, additional learning paths will be added for spectroscopy, molecular dynamics, materials science, machine learning, and other areas of computational chemistry.