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Journal articles on the topic 'CASPT2'

Author: Grafiati

Published: 4 June 2021

Last updated: 26 July 2025

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1

Saitow, Masaaki, Kazuma Uemura, and Takeshi Yanai. "A local pair-natural orbital-based complete-active space perturbation theory using orthogonal localized virtual molecular orbitals." Journal of Chemical Physics 157, no. 8 (2022): 084101. http://dx.doi.org/10.1063/5.0094777.

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The multireference second-order perturbation theory (CASPT2) is known to deliver a quantitative description of various complex electronic states. Despite its near-size-consistent nature, the applicability of the CASPT2 method to large, real-life systems is mostly hindered by large computational and storage costs for the two-external tensors, such as two-electron integrals, amplitudes, and residuum. To this end, Menezes and co-workers developed a reduced-scaling CASPT2 scheme by incorporating the local pair-natural orbital (PNO) representation of the many-body wave functions using non-orthonorm

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2

Van Tan, Tran, Tran Quoc Tri, Phan Trung Cang, et al. "Low‐lying states of FeSi_n^−/0/+ (n = 1‐2) clusters from DMRG‐CASPT2 calculations." Vietnam Journal of Chemistry 61, no. 1 (2022): 43–51. http://dx.doi.org/10.1002/vjch.202200057.

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AbstractThe electronic states of FeSin−/0/+ (n = 1‐2) clusters have been investigated with DFT, CASPT2, and DMRG‐CASPT2 methods. By using relatively large active spaces, the DMRG‐CASPT2 method is found to provide highly accurate relative energies for the various relevant electronic states. Leading configurations, bond distances, harmonic vibrational frequencies, and relative energies for the low‐lying states of the title clusters are reported. Electron detachment energies for the ground states of the anionic and neutral clusters were estimated at the DMRG‐CASPT2 level. Franck‐Condon factor sim

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3

Moriarty, Nigel W., Roland Lindh, and Gunnar Karlström. "Tetramethylene: A CASPT2 study." Chemical Physics Letters 289, no. 5-6 (1998): 442–50. http://dx.doi.org/10.1016/s0009-2614(98)00452-7.

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4

Zhang, Haifeng, Jiubo Cui, Xiaodong Zhao, Yunfei Wu, Weiwei Pei, and Xuetong Zhu. "A Theoretical Study on the Excited States of the KCCH Radical." E3S Web of Conferences 165 (2020): 05030. http://dx.doi.org/10.1051/e3sconf/202016505030.

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Based on the C2v symmetry, the low-lying electronic states of the KCCH radical was studied in the complete active pace self-consistent field (CASSCF) and multi-configurational second-order perturbation theory (CASPT2) methods. For the low-lying electronic states of KCCH, the calculated harmonic vibrational modes are in agreement with theoretical reports. Moreover, the electron transitions of KCCH, from X1Σ+ to 21Σ+, 11Π, 21Π, 11Σ-, 13Σ+, 13Π, 23Π and 13Σ-, are predicted at 5.43, 5.59, 7.87, 5.50, 5.15, 5.73, 5.53 and 6.82 eV, respectively. The CASSCF/CASPT2 potential energy curves (PECs) were

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5

Van Tan, Tran, Tran Quoc Tri, Nguyen Minh Thao, Tran Thi Xuan Mai, and Nguyen Thi Hong Hanh. "Low‐lying states of TaGe^−/0/+ clusters from the CASPT2 and DMRG‐CASPT2 calculations." Vietnam Journal of Chemistry 59, no. 3 (2021): 383–88. http://dx.doi.org/10.1002/vjch.202000215.

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AbstractThe low‐lying states of TaGe−/0/+ clusters have been investigated with the CASPT2 and DMRG‐CASPT2 methods. The DMRG‐CASPT2 method with an active space of 20 orbitals is expected to provide highly accurate relative energies of the electronic states. The leading configurations, bond distances, bond orders, vibrational frequencies, atomic charges, and relative energies of the electronic states are reported. The ground states of TaGe−/0/+ clusters are respectively predicted as the 3Δ, 4Φ, and 5Δ. The atomic charges of Ta in these ground states are more positive than those of the Ge atom. T

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6

Finley, James, Per-Åke Malmqvist, Björn O. Roos, and Luis Serrano-Andrés. "The multi-state CASPT2 method." Chemical Physics Letters 288, no. 2-4 (1998): 299–306. http://dx.doi.org/10.1016/s0009-2614(98)00252-8.

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7

Zobel, J. Patrick, Juan J. Nogueira, and Leticia González. "The IPEA dilemma in CASPT2." Chemical Science 8, no. 2 (2017): 1482–99. http://dx.doi.org/10.1039/c6sc03759c.

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8

Finney, Brian A., Sabyasachi Roy Chowdhury, Clara Kirkvold, and Bess Vlaisavljevich. "CASPT2 molecular geometries of Fe(ii) spin-crossover complexes." Physical Chemistry Chemical Physics 24, no. 3 (2022): 1390–98. http://dx.doi.org/10.1039/d1cp04885f.

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9

Pradhan, Renuka, and Upakarasamy Lourderaj. "Quantum chemical investigation of the thermal denitrogenation of 1-pyrazoline." Phys. Chem. Chem. Phys. 19, no. 40 (2017): 27468–77. http://dx.doi.org/10.1039/c7cp05320g.

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10

Song, Chenchen, and Todd J. Martínez. "Reduced scaling extended multi-state CASPT2 (XMS-CASPT2) using supporting subspaces and tensor hyper-contraction." Journal of Chemical Physics 152, no. 23 (2020): 234113. http://dx.doi.org/10.1063/5.0007417.

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11

Jara-Cortés, Jesús, Edith Leal-Sánchez, Evelio Francisco, José A. Pérez-Pimienta, Ángel Martín Pendás, and Jesús Hernández-Trujillo. "Implementation of the interacting quantum atom energy decomposition using the CASPT2 method." Physical Chemistry Chemical Physics 23, no. 48 (2021): 27508–19. http://dx.doi.org/10.1039/d1cp02837e.

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12

He, Yang, Dong-Hui Xu, Yan-Jun Zhang, et al. "Microscopic mechanism of light-induced tetrazole-quinone 1,3-dipolar cycloaddition: a MS-CASPT2 theoretical investigation." RSC Advances 11, no. 52 (2021): 32792–98. http://dx.doi.org/10.1039/d1ra04636e.

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13

Cuong, Ngo Tuan. "ABSORPTION OF SOME SMALL SILVER CLUSTERS: DFT AND CASPT2 CALCULATIONS." Vietnam Journal of Science and Technology 55, no. 6A (2018): 72. http://dx.doi.org/10.15625/2525-2518/55/6a/12367.

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Two quantum chemical methods which are the time-dependent density functional theory (TD-DFT) and the complete active space CASPT2/CASSCF have been used in modeling absorption spectra of silver clusters Agn (n = 2, 3, 4, 6, 8). There is an overall good agreement between TD-DFT and CASPT2 results for transition energies. The absorption spectra of the Agn clusters examined can reasonably be simulated using the excitation energies obtained by either TD-DFT or CASPT2 method. The main result emerged from this calculation is that the TD-DFT method is suitable for treatment of excited states of Ag clu

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14

Steiner, Luca, Andreas J. Achazi, Bess Vlaisavljevich, Pere Miro, Beate Paulus, and Anne-Marie Kelterer. "Samarium Diiodide Acting on Acetone—Modeling Single Electron Transfer Energetics in Solution." Molecules 27, no. 24 (2022): 8673. http://dx.doi.org/10.3390/molecules27248673.

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Samarium diiodide is a versatile single electron transfer (SET) agent with various applications in organic chemistry. Lewis structures regularly insinuate the existence of a ketyl radical when samarium diiodide binds a carbonyl group. The study presented here investigates this electron transfer by the means of computational chemistry. All electron CASPT2 calculations with the inclusion of scalar relativistic effects predict an endotherm electron transfer from samarium diiodide to acetone. Energies calculated with the PBE0-D3(BJ) functional and a small core pseudopotential are in good agreement

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15

Peng, Qin, Yun-Hua Zhu, Teng-Shuo Zhang, Xiang-Yang Liu, Wei-Hai Fang, and Ganglong Cui. "Selenium substitution effects on excited-state properties and photophysics of uracil: a MS-CASPT2 study." Physical Chemistry Chemical Physics 22, no. 21 (2020): 12120–28. http://dx.doi.org/10.1039/d0cp01369b.

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16

Zhou, Chen, Laura Gagliardi, and Donald G. Truhlar. "State-interaction pair density functional theory for locally avoided crossings of potential energy surfaces in methylamine." Physical Chemistry Chemical Physics 21, no. 25 (2019): 13486–93. http://dx.doi.org/10.1039/c9cp02240f.

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17

Dong, Sijia S., Laura Gagliardi, and Donald G. Truhlar. "Excitation spectra of retinal by multiconfiguration pair-density functional theory." Physical Chemistry Chemical Physics 20, no. 10 (2018): 7265–76. http://dx.doi.org/10.1039/c7cp07275a.

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18

Phung, Quan Manh, and Kristine Pierloot. "The dioxygen adducts of iron and manganese porphyrins: electronic structure and binding energy." Physical Chemistry Chemical Physics 20, no. 25 (2018): 17009–19. http://dx.doi.org/10.1039/c8cp03078b.

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19

Azizi, Zahra, Bj?rn O. Roos, and Valera Veryazov. "How accurate is the CASPT2 method?" Physical Chemistry Chemical Physics 8, no. 23 (2006): 2727. http://dx.doi.org/10.1039/b603046g.

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20

Pulay, Peter. "A perspective on the CASPT2 method." International Journal of Quantum Chemistry 111, no. 13 (2011): 3273–79. http://dx.doi.org/10.1002/qua.23052.

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21

Dong, Geng, Quan Manh Phung, Simon D. Hallaert, Kristine Pierloot, and Ulf Ryde. "H2binding to the active site of [NiFe] hydrogenase studied by multiconfigurational and coupled-cluster methods." Physical Chemistry Chemical Physics 19, no. 16 (2017): 10590–601. http://dx.doi.org/10.1039/c7cp01331k.

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22

de Castro Araujo Valente, Daniel, Itamar Borges, and Thiago Messias Cardozo. "Nonradiative relaxation mechanisms of the elusive silole molecule." Physical Chemistry Chemical Physics 23, no. 46 (2021): 26561–74. http://dx.doi.org/10.1039/d1cp03803f.

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23

Gil, Eduarda Sangiogo, Bruno Bercini de Araújo, and Paulo F. B. Gonçalves. "CASPT2, CASSCF and non-adiabatic molecular dynamics (NAMD) studies on the low-lying electronic states of 1H-1,2,3-triazole photolysis." Physical Chemistry Chemical Physics 21, no. 46 (2019): 25809–19. http://dx.doi.org/10.1039/c9cp04313f.

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24

García-Prieto, Francisco F., Aurora Muñoz-Losa, M. Luz Sánchez, M. Elena Martín, and Manuel A. Aguilar. "Solvent effects on de-excitation channels in the p-coumaric acid methyl ester anion, an analogue of the photoactive yellow protein (PYP) chromophore." Physical Chemistry Chemical Physics 18, no. 39 (2016): 27476–85. http://dx.doi.org/10.1039/c6cp03541h.

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25

Valverde, Danillo, Sebastian Mai, Adalberto Vasconcelos Sanches de Araújo, Sylvio Canuto, Leticia González, and Antonio Carlos Borin. "On the population of triplet states of 2-seleno-thymine." Physical Chemistry Chemical Physics 23, no. 9 (2021): 5447–54. http://dx.doi.org/10.1039/d1cp00041a.

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26

Cao, Jun, and Dong-Chu Chen. "Disulfide bond photochemistry: the effects of higher excited states and different molecular geometries on disulfide bond cleavage." Physical Chemistry Chemical Physics 21, no. 8 (2019): 4176–83. http://dx.doi.org/10.1039/c8cp06891g.

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We have investigated the light-induced cleavage of disulfide bond using MS-CASPT2 based trajectory simulations and provided insights into the intrinsic excited state properties of disulfide molecules.

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27

Pepino, Ana Julieta, Javier Segarra-Martí, Artur Nenov, Ivan Rivalta, Roberto Improta, and Marco Garavelli. "UV-induced long-lived decays in solvated pyrimidine nucleosides resolved at the MS-CASPT2/MM level." Physical Chemistry Chemical Physics 20, no. 10 (2018): 6877–90. http://dx.doi.org/10.1039/c7cp08235e.

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28

Cuong, Ngo Tuan, Hue Minh Thi Nguyen, My Phuong Pham-Ho, and Minh Tho Nguyen. "Optical properties of the hydrated charged silver tetramer and silver hexamer encapsulated inside the sodalite cavity of an LTA-type zeolite." Physical Chemistry Chemical Physics 18, no. 27 (2016): 18128–36. http://dx.doi.org/10.1039/c6cp02037b.

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29

Arcisauskaite, Vaida, Domagoj Fijan, Mariano Spivak, Coen de Graaf, and John E. McGrady. "Biradical character in the ground state of [Mn@Si12]+: a DFT and CASPT2 study." Physical Chemistry Chemical Physics 18, no. 34 (2016): 24006–14. http://dx.doi.org/10.1039/c6cp03534e.

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30

Nakagaki, Masayuki, and Shigeyoshi Sakaki. "CASPT2 study of inverse sandwich-type dinuclear 3d transition metal complexes of ethylene and dinitrogen molecules: similarities and differences in geometry, electronic structure, and spin multiplicity." Physical Chemistry Chemical Physics 17, no. 25 (2015): 16294–305. http://dx.doi.org/10.1039/c5cp01350j.

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The spin multiplicities and coordination structures of inverse sandwich-type complexes of ethylene and dinitrogen molecules with 3d transition metal elements (Sc to Ni) were investigated by the CASPT2 method.

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31

Soto, Juan. "CASPT2 Study of the Unimolecular Reactions of Nitromethane—A Look at the Roaming Reactions in the Decomposition of Nitromethane: An Exergonic Route at High Temperatures." Reactions 6, no. 1 (2025): 21. https://doi.org/10.3390/reactions6010021.

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In this work, we studied the main decomposition reactions on the ground state of nitromethane (CH3NO2) with the CASPT2 approach. The energetics of the main elementary reactions of the title molecule have been analyzed on the basis of Gibbs free energies obtained from standard expressions of statistical thermodynamics. In addition, we describe a mapping method (orthogonalized 3D representation) for the potential energy surfaces (PESs) by defining an orthonormal basis consisting of two Rn orthonormal vectors (n, internal degrees of freedom) that allows us to obtain a set of ordered points in the

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32

Ruipérez, Fernando, Mario Piris, Jesus M. Ugalde, and Jon M. Matxain. "The natural orbital functional theory of the bonding in Cr2, Mo2 and W2." Physical Chemistry Chemical Physics 15 (February 14, 2013): 2055–62. https://doi.org/10.1039/c2cp43559d.

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In this paper, we present for the first time a description based on the natural orbital functional theory (NOFT) of the group VI dimers, namely, Cr-2, Mo-2 and W-2. The PNOF5, Piris Natural Orbital Functional, has been used throughout this work, and the results are compared to multireferential perturbation theory (CASPT2) results. Both methods have been combined with effective core potentials to take into account the scalar relativistic effects. In addition, for Cr-2, an all-electron TZVP quality basis set has also been used to recover the core-valence dynamical correlation. In all cases, PNOF

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33

Ruipérez, Fernando, Francesco Aquilante, Jesus M. Ugalde, and Ivan Infante. "Complete vs restricted active space perturbation theory calculation of the Cr2 potential energy surface." Journal of Chemical Theory and Computation 7 (April 14, 2011): 1640–46. https://doi.org/10.1021/ct200048z.

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In this paper, we calculate the potential energy surface (PES) and the spectroscopic constants of the chromium dimer using the recently developed restricted active space second-order perturbation (RASPT2) method. This approach is benchmarked against available experimental measurements and the complete active space second-order perturbation theory (CASPT2), which is nowadays established as one of the most accurate theoretical models available. Dissociation energies, vibrational frequencies, and bond distances are computed at the RASPT2 level using several reference spaces. The major advantage o

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34

Atkinson, Benjamin E., Han-Shi Hu, and Nikolas Kaltsoyannis. "Post Hartree–Fock calculations of pnictogen–uranium bonding in EUF3 (E = N–Bi)." Chemical Communications 54, no. 79 (2018): 11100–11103. http://dx.doi.org/10.1039/c8cc05581e.

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35

Catalán-Fenollosa, David, Javier Carmona-García, Ana Borrego-Sánchez, Alfonso Saiz-Lopez, and Daniel Roca-Sanjuán. "Absorption Spectrum of Hydroperoxymethyl Thioformate: A Computational Chemistry Study." Molecules 30, no. 2 (2025): 338. https://doi.org/10.3390/molecules30020338.

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Hydroperoxymethyl thioformate (or HPMTF) is a compound relevant to the chemistry of sulfur in the marine atmosphere. The chemical cycling of this molecule in the atmosphere is still uncertain due in part to the lack of accurate knowledge of its photolytic behavior. Only approximations based on the properties of its chromophores are used in previous studies. In this work, we calculated the absorption spectra of the molecule in gas and aqueous phases using the Nuclear Ensemble Approach (NEA) and the CASPT2 method. Furthermore, we used such information to obtain relative photolysis rates. We foun

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36

Mendive-Tapia, David, Aurélie Perrier, Michael J. Bearpark, Michael A. Robb, Benjamin Lasorne, and Denis Jacquemin. "New insights into the by-product fatigue mechanism of the photo-induced ring-opening in diarylethenes." Phys. Chem. Chem. Phys. 16, no. 34 (2014): 18463–71. http://dx.doi.org/10.1039/c4cp03001j.

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The photo-chemical formation of the so-called by-product fatigue isomer in diarylethenes is theoretically studied using three complementary computational methods (MMVB, CASSCF and CASPT2) on three model systems of increasing complexity.

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37

Xiao, Hongyan, Satoshi Maeda, and Keiji Morokuma. "Theoretical insight into the wavelength-dependent photodissociation mechanism of nitric acid." Physical Chemistry Chemical Physics 18, no. 35 (2016): 24582–90. http://dx.doi.org/10.1039/c6cp04713k.

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38

Gómez, Sandra, Lea M. Ibele, and Leticia González. "The 3s Rydberg state as a doorway state in the ultrafast dynamics of 1,1-difluoroethylene." Physical Chemistry Chemical Physics 21, no. 9 (2019): 4871–78. http://dx.doi.org/10.1039/c8cp07766e.

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The deactivation dynamics of 1,1-difluoroethylene after light excitation is studied within the surface hopping formalism in the presence of 3s and 3p Rydberg states using multi-state second order perturbation theory (MS-CASPT2).

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39

Liu, Meng-Kai, Jian Li, Quan-Song Li, and Ze-Sheng Li. "Theoretical insights into photo-induced isomerization mechanisms of phenylsulfinyl radical PhSO˙." Physical Chemistry Chemical Physics 24, no. 10 (2022): 6266–73. http://dx.doi.org/10.1039/d1cp05331k.

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MS-CASPT2//CASSCF calculations show that the photo-induced isomerization from PhSO˙ to PhOS˙ can easily occur, followed by H-shift and ring-opening reactions via a sulfur atom migration intermediate in conical intersection regions.

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40

Xiao, Hongyan, Satoshi Maeda, and Keiji Morokuma. "CASPT2 Study of Photodissociation Pathways of Ketene." Journal of Physical Chemistry A 117, no. 32 (2013): 7001–8. http://dx.doi.org/10.1021/jp312719a.

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41

Park, Jae Woo, and Toru Shiozaki. "On-the-Fly CASPT2 Surface-Hopping Dynamics." Journal of Chemical Theory and Computation 13, no. 8 (2017): 3676–83. http://dx.doi.org/10.1021/acs.jctc.7b00559.

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42

Park, Jae Woo, and Toru Shiozaki. "Analytical Derivative Coupling for Multistate CASPT2 Theory." Journal of Chemical Theory and Computation 13, no. 6 (2017): 2561–70. http://dx.doi.org/10.1021/acs.jctc.7b00018.

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43

Pei, Yu-Wei, Wen-Zuo Li, Qing-Zhong Li, and Jian-Bo Cheng. "CASPT2 study on HAlN and HNAl radicals." Computational and Theoretical Chemistry 999 (November 2012): 126–28. http://dx.doi.org/10.1016/j.comptc.2012.08.025.

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44

Malsch, Karsten, Rupert Rebentisch, Petra Swiderek, and Georg Hohlneicher. "Excited states of acetylene: a CASPT2 study." Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 100, no. 1-4 (1998): 171–82. http://dx.doi.org/10.1007/s002140050377.

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45

Finley, James P. "Diagrammatic CASPT2 using an internally contracted basis." Chemical Physics Letters 318, no. 1-3 (2000): 190–95. http://dx.doi.org/10.1016/s0009-2614(00)01447-5.

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46

Lee, Timothy J., Christopher E. Dateo, Mercedes Rubio, and Björn O. Roos. "An Accurate Quartic Force Field and Fundamental Frequencies for the Ozonide Anion: A Rare Positive Anharmonicity for the Antisymmetric Stretch." Collection of Czechoslovak Chemical Communications 68, no. 1 (2003): 189–201. http://dx.doi.org/10.1135/cccc20030189.

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The CCSD(T) method has been used to compute a highly accurate quartic force field and fundamental frequencies for all 16O and 18O isotopomers of the ozonide anion. The CCSD and CASPT2 methods have also been used to verify the reliability of the CCSD(T) fundamental frequencies. The computed fundamental frequencies are in agreement with gas-phase experiments, but disagree with matrix isolation experiments for the antisymmetric stretch, ν3. CASPT2 calculations show that the antisymmetric part of the O3- potential surface is sensitive to the external environment. It is concluded that the antisymme

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47

Spivak, M., V. Arcisauskaite, X. López, J. E. McGrady, and C. de Graaf. "A multiconfigurational approach to the electronic structure of trichromium extended metal atom chains." Dalton Transactions 46, no. 19 (2017): 6202–11. http://dx.doi.org/10.1039/c7dt01096f.

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Density functional theory, Complete Active Space Self-Consistent Field (CASSCF) and perturbation theory (CASPT2) methodologies have been used to explore the electronic structure of a series of trichromium Extended Metal Atom Chains (EMACS) with different capping ligands.

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48

Soulié, Clément, та Martin J. Paterson. "Molecular properties and excited state van der Waals potentials in the NO A²Σ⁺ + O₂ XΣ_g⁻ collision complex". Physical Chemistry Chemical Physics 24, № 13 (2022): 7983–93. http://dx.doi.org/10.1039/d1cp05286a.

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After tuning our computational setup to properly represent NO X2Π, NO A2Σ+, and O2 X3Σg− molecular properties, we characterize the NO A2Σ+ + O2 X3Σg− van der Waals (vdW) Potential Energy Surface (PES) with CCSD(T) and CASSCF/CASPT2 calculations.

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49

Ray, Jyotirmoy, and Sai G. Ramesh. "Excited-state proton transfer in a 2-aminopyridine dimer: a surface hopping study." Physical Chemistry Chemical Physics 24, no. 12 (2022): 7274–92. http://dx.doi.org/10.1039/d1cp05517h.

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The role of a charge transfer state and NH bond vibrational excitation on the excited state intermolecular proton transfer in the 2-aminopyridine dimer is studied using the fewest-switches surface hopping method at the XMS-CASPT2 and TDDFT levels.

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50

Alcover-Fortuny, Gerard, Coen de Graaf та Rosa Caballol. "Spin-crossover in phenylazopyridine-functionalized Ni–porphyrin: trans–cis isomerization triggered by π–π interactions". Physical Chemistry Chemical Physics 17, № 1 (2015): 217–25. http://dx.doi.org/10.1039/c4cp04402a.

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To elucidate the light-induced spin-crossover mechanism of the PAPy-functionalized Ni(ii)–porphyrin, a DFT/CASSCF/CASPT2 study has been performed to determine the most stable cis and trans conformers and to characterize the excitation that triggers the process.

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