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Regularized CASPT2 :
Regularized CASPT2 : an Intruder-State-Free Approach
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- Battaglia, Stefano (författare)
- Uppsala universitet,Organisk kemi
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- Fransén, Lina (författare)
- Uppsala universitet,Institutionen för kemi - BMC
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- Fernández Galván, Ignacio, 1977- (författare)
- Uppsala universitet,Organisk kemi
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- Lindh, Roland, Professor, 1958- (författare)
- Uppsala universitet,Organisk kemi
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(creator_code:org_t)
- 2022-07-25
- 2022
- Engelska.
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Ingår i: Journal of Chemical Theory and Computation. - : American Chemical Society (ACS). - 1549-9618 .- 1549-9626. ; 18:8, s. 4814-4825
- Relaterad länk:
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https://doi.org/10.1...
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https://uu.diva-port... (primary) (Raw object)
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- In this work we present a new approach to fix the intruder-state problem (ISP) in CASPT2 based on sigma p regularization. The resulting sigma(p)-CASPT2 method is compared to previous techniques, namely, the real and imaginary level shifts, on a theoretical basis and by performing a series of systematic calculations. The analysis is focused on two aspects, the effectiveness of sigma(p)-CASPT2 in removing the ISP and the sensitivity of the approach with respect to the input parameter. We found that sigma p- CASPT2 compares favorably with respect to previous approaches and that different versions, sigma(1)-CASPT2 and sigma(2)-CASPT2, have different potential application domains. This analysis also reveals the unsuitability of the real level shift technique as a general way to avoid the intruder-state problem.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
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