A basis set is a collection of functions used to represent the electronic wave functions in quantum chemistry calculations, providing a framework for approximating the solutions to the Schrödinger equation. The choice of basis set affects the accuracy and computational cost of molecular simulations, making it crucial for achieving a balance between precision and efficiency.

Basis Set

basis set

electronic wave functions

quantum chemistry calculations

The Schrödinger Equation is a fundamental equation in quantum mechanics that describes how the quantum state of a physical system changes over time. It is essential for understanding wave functions and predicting the behavior of particles at the quantum level, providing a mathematical framework for phenomena such as superposition and entanglement.

Schrodinger Equation

Accuracy of molecular simulations

computational cost of molecular simulations

Precision in quantum chemistry

Efficiency in molecular simulations

Framework for approximating solutions

choice of basis set

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