Quantification of the ionic character of multiconfigurational wave functions: the <i>Q</i><sub>a</sub><sup>t</sup> diagnostic

The complete active space self-consistent field (CASSCF) method is a cornerstone in modern excited-state quantum chemistry providing the starting point for most common multireference computations. However, CASSCF, when used with a minimal active space, can produce significant errors (>2 eV) even...

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Bibliographic Details
Main Authors: Silmar A do Monte, Rene FK Spada, Rodolpho LR Alves, Lachlan Belcher, Ron Shepard, Hans Lischka, Felix Plasser
Format: Default Article
Published: 2023
Subjects:
Physical chemistry
Theoretical and computational chemistry
Physical sciences
Atomic, molecular and optical physics
CASSCF
multireference computations
conjugated organic molecules
multiconfigurational wave functions
Online Access:https://hdl.handle.net/2134/25672221.v1
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https://hdl.handle.net/2134/25672221.v1

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