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2022. 8. 30. &0183;&32;We present an implementation of coupled-perturbed complete active space self-consistent field (CP-CASSCF) theory for the computation of nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals and Cholesky decomposed two-electron integrals.
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Nov 12, 2016 Then, feature selection is carried on based on the weights which calculated from 4 weights algorithms. Finally, compared the Gaussian Process Regression results to the traditional methods, (e.g., Passey and Schmoker methods), we found that Gaussian Process Regression works well for TOC estimation..
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Introduction to Quantum Mechanics Basic calculations using Gaussian. MGCF - College of Chemistry, University of California, Berkeley. Gaussian (currently Gaussian 16, revision A.0 3) is.
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