TY - JOUR
T1 - Potential Functional Embedding Theory at the Correlated Wave Function Level. 1. Mixed Basis Set Embedding
AU - Cheng, Jin
AU - Libisch, Florian
AU - Yu, Kuang
AU - Chen, Mohan
AU - Dieterich, Johannes M.
AU - Carter, Emily A.
PY - 2017/3/14
Y1 - 2017/3/14
N2 - Embedding theories offer an elegant solution to overcome intrinsic algorithmic scaling and accuracy limitations of simulation methods. These theories also promise to achieve the accuracy of high-level electronic structure techniques at near the computational cost of much less accurate levels of theory by exploiting positive traits of multiple methods. Of crucial importance to fulfilling this promise is the ability to combine diverse theories in an embedding simulation. However, these methods may utilize different basis set and electron-ion potential representations. In this first part of a two-part account of implementing potential functional embedding theory (PFET) at a correlated wave function level, we discuss remedies to basis set and electron-ion potential discrepancies and assess the performance of the PFET scheme with mixed basis sets.
AB - Embedding theories offer an elegant solution to overcome intrinsic algorithmic scaling and accuracy limitations of simulation methods. These theories also promise to achieve the accuracy of high-level electronic structure techniques at near the computational cost of much less accurate levels of theory by exploiting positive traits of multiple methods. Of crucial importance to fulfilling this promise is the ability to combine diverse theories in an embedding simulation. However, these methods may utilize different basis set and electron-ion potential representations. In this first part of a two-part account of implementing potential functional embedding theory (PFET) at a correlated wave function level, we discuss remedies to basis set and electron-ion potential discrepancies and assess the performance of the PFET scheme with mixed basis sets.
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U2 - 10.1021/acs.jctc.6b01010
DO - 10.1021/acs.jctc.6b01010
M3 - Article
C2 - 28125228
AN - SCOPUS:85015149937
VL - 13
SP - 1067
EP - 1080
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
SN - 1549-9618
IS - 3
ER -