On-the-Fly CASPT2 Surface-Hopping Dynamics

Park, Jae Woo; Shiozaki, Toru

doi:10.1021/acs.jctc.7b00559

Cited by 131 publications

(160 citation statements)

References 57 publications

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“…FIC-CASPT2 on-the-fly surface hopping simulations have been performed using bagel 17,62,63,66 together with both Newton-X 115,116 and sharc. 125,126 We demonstrated the computational tool for QM/MM nonadiabatic decay simulations of pHBI and adenine in water; 19 For pHBI (Fig. 7), the inclusion of dynamical correlation resulted in twisting channels, while previous CASSCF studies 149,150 predicted otherwise.…”

Section: B Caspt2 Applicationsmentioning

confidence: 95%

“…To circumvent this problem within the CASPT2 framework, schemes have been proposed in which one adds a real 221 or imaginary 222 level shift to the denominator in Eq. (19). This is equivalent to adding the level shift to the zeroth-order Hamiltonian as…”

Section: Perturbation Theories (Pt)mentioning

confidence: 99%

“…The original algorithm written by smith3 was later modified to accelerate the computations of the CI derivative. 19 The CI derivative was recast into…”

Section: Caspt2 Analytical Gradient and The Automatic Implementatimentioning

confidence: 99%

“…The decay through the I-channel was dominant in contrast with CASSCF results 149,150. Reprinted with permission from Ref 19…”

mentioning

confidence: 95%

“…Since FIC-CASPT2 is computationally less demanding than PIC-CASPT2, it has extended the domain of applicability of such simulations; most notably, several CASPT2 on-the-fly dynamics studies have been reported in recent literature. [18][19][20][21][22][23] We will review in the following the recent methodological advances and their applications.…”

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confidence: 99%

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Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces

et al. 2020

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Multireference electron correlation methods describe static and dynamical electron correlation in a balanced way, and therefore, can yield accurate and predictive results even when single-reference methods or multiconfigurational self-consistent field (MCSCF) theory fails. One of their most prominent applications in quantum chemistry is the exploration of potential energy surfaces (PES). This includes the optimization of molecular geometries, such as equilibrium geometries and conical intersections, and on-the-fly photodynamics simulations; both depend heavily on the ability of the method to properly explore the PES. Since such applications require the nuclear gradients and derivative couplings, the availability of analytical nuclear gradients greatly improves the utility of quantum chemical methods. This review focuses on the developments and advances made in the past two decades. To motivate the readers, we first summarize the notable applications of multireference electron correlation methods to mainstream chemistry, including geometry optimizations and on-the-fly dynamics. Subsequently, we review the analytical nuclear gradient and derivative coupling theories for these methods, and the software infrastructure that allows one to make use of these quantities in applications. The future prospects are discussed at the end of this review.

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Section: B Caspt2 Applicationsmentioning

confidence: 95%

Section: Perturbation Theories (Pt)mentioning

confidence: 99%

“…The original algorithm written by smith3 was later modified to accelerate the computations of the CI derivative. 19 The CI derivative was recast into…”

Section: Caspt2 Analytical Gradient and The Automatic Implementatimentioning

confidence: 99%

“…The decay through the I-channel was dominant in contrast with CASSCF results 149,150. Reprinted with permission from Ref 19…”

mentioning

confidence: 95%

mentioning

confidence: 99%

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