Explicitly correlated wavefunctions - Maple Application Center
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Explicitly correlated wavefunctions

Author
: Chris Chi
Engineering software solutions from Maplesoft
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Orbital based electronic structure methods are widely used to compute properties of chemical systems and yield accurate results in systems without strong correlations, yet with the basis sets commonly used today, these exhibit slow convergence towards the complete basis set limit. This is partially due to the inability of commonly used basis sets, such as cc-pVXZ, to properly represent the correlation cusp condition with a finite number of contracted Gaussian basis elements. By including an explicitly addressing correlation cusp, these techniques can exhibit better convergence properties, but sometimes at the cost of additional computational resources required. This worksheet uses the Maple Quantum Chemistry Toolbox.

Application Details

Publish Date: March 16, 2020
Created In: Maple 2019
Language: English

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