.png){kind=icon}
.png){kind=icon}
Return
FCIQMC-Tailored Distinguishable Cluster Approach: Open-Shell Systems
.png){kind=icon}
OA
AI
DOI：10.1021/acs.jctc.2c00059.png)
.png){kind=icon}
.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
A recently proposed tailored approach based on the distinguishable E cluster method and the stochastic FCI solver, FCIQMC [J. Chem. Theory Cornput. 2020, 16, 5621], is extended to open-shell molecular systems. The method is employed to calculate spin gaps of various Fe(II) complexes, including a Fe(II) porphyrin model system. Both distinguishable duster and fully relaxed CASSCF natural orbitals were used in this work as reference for the subsequent tailored distinguishable cluster calculations. The distinguishable cluster natural orbitals occupation numbers were also used as an aid to the selection of the active space. The effect of the active space sizes and of the explicit correlation correction (F12) onto the predicted spin gaps is investigated. The tailored distinguishable cluster with singles and doubles yields consistently more accurate results compared to the tailored coupled duster with singles and doubles.
Keywords:
2ND-ORDER PERTURBATION-THEORY
DENSITY-FUNCTIONAL THEORY
SPIN-STATE ENERGETICS
MATRIX RENORMALIZATION-GROUP
CONSISTENT-FIELD METHOD
TRANSITION-METAL-COMPLEXES
SPACE SCF METHOD
CONFIGURATION-INTERACTION
AB-INITIO
ELECTRON CORRELATION
AI Summary
Key information extracted from the uploaded paper, including a brief overview, abstract, background, key highlights, visual analysis, and future outlook.
Journal
IF:
5.5
Papers:
1.1W
Citations:
5.4W