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The excited-state out-of-plane minima obtained with CASSCF and CASPT2 ...
A CASPT2 potential profile for the three low lying states (S0, S1, and ...
CS. PES obtained at the CASPT2 level of theory with the aug-cc-pVTZ ...
CASSCF (green squares) and CASPT2 (blue squares) energy profiles for ...
Figure S4. CASPT2 (8,8) computation of first four excited states of ...
Optimized CASPT2 structures of the [Cu 2 (μ - η 2 : η 2 -peroxo)] 2 ...
PESs of pyramidalized ethylene around the CASPT2 MECIs (left) and ...
(a) CASPT2 minimum energy path (MEP) of the PSB4(1) model (C) and ...
Figure S2. CASPT2 (4,4), (8,8) and (12,12) computations of first four ...
Deviations with respect to the CASPT2 reference of bond lengths (Å) and ...
Deviations with respect to the CASPT2 reference of bond lengths ...
Dissociation curves for F 2 molecule calculated using CASPT2 ...
V.veryazov CASPT2 Method | PDF | Hartree–Fock Method | Molecular Orbital
CASPT2 energies at geometries obtained with the SA-CASSCF method. In ...
Performance of the QMBPT method in comparison with that for the CASPT2 ...
What does CASPT2 mean? - Definition of CASPT2 - CASPT2 stands for ...
CASPT2 excitation energies in eV of the d-d transitions in Ca 2 CuO 3 ...
Figure S1. CASPT2 (8,8) computation of first four excited states of ...
Errors in CASPT2 potential curves for the X 1 g + , B 1 g , and B 1 g ...
CASPT2 potential energy curve of Cr 2 with and without using the real ...
6-Perturbation par méthode CASPT2 appliquée aux 4 premiers états ...
CASPT2 and VMC bond-length di ff erences (Å) between the acrolein ...
Neural network potentials for reactive chemistry: CASPT2 quality ...
CASPT2 energies of the ground (GS) and lowest-lying singlet excited ...
The comparison between the single-state and multi-state CASPT2 ...
A CASPT2 potential energy profile (in kJ/mol) for the three low lying ...
CASPT2 Potential Energy Curves for NO Dissociation in a Ruthenium ...
| CASPT2 potential energy profiles for the ground and first three ...
The IPEA dilemma in CASPT2 - Chemical Science (RSC Publishing) DOI:10. ...
CASPT2 molecular geometries of Fe(II) spin-crossover complexes,Physical ...
Figure 1 from Imaginary Shift in CASPT2 Nuclear Gradient and Derivative ...
Assessing the Performances of CASPT2 and NEVPT2 for Vertical Excitation ...
反应化学的神经网络势：用于断键的 CASPT2 质量势能表面,Digital Discovery - X-MOL
CASPT2 Study of the Unimolecular Reactions of Nitromethane—A Look at ...
All-electron CASPT2 study of Ce(η8–C8H6)2
Implementation of the interacting quantum atom energy decomposition ...
Main CASSCF/MS-CASPT2 molecular orbitals involved in the transitions to ...
Active space orbitals used in the XMS-CASPT2(14,12) geometry ...
CASSCF//CASSCF, CASPT2//CASSCF, and CASPT2//CASPT2 energy diagrams of ...
Regularized CASPT2: an Intruder-State-Free Approach | Journal of ...
Journal of Chemical Theory and Computation | Vol 18, No 7
Toward Highly Accurate Spin State Energetics in First-Row Transition ...
Potential energy surfaces of the branching space computed using ...
The XMS-CASPT2 energy surface on the LIIC derived from the XMS-CASPT2 ...
The XMS-CASPT2 energy surface on the LIIC derived from the S 0 and T 0 ...
PESs of CI01 twist around the SA2-XMS-CASPT2(12e,9o)/cc-pVDZ MECIs (A ...
Optimised CASPT2(10/10)/aug-cc-pVTZ PECs for 4-HI, through (a) R O-H ...
(a) Key features of the XMS-CASPT2 PES of 4OPy along the coordinate ...
Average MS-CASPT2 energy profile of S 0 and S 1 at the (S 1 /S 0 ) X ...
Shapes of MOs used in the active space in the CASPT2/CASSCF ...
MS-CASPT2 energy profile for the MEP from FC to (S 2 /S 1 ) X , LIIC ...
Complete active space second-order perturbation theory (CASPT2 ...
Figure S8. CASPT2(12,10)/aug-cc-pVTZ (MeCN) calculated ThiaHX linearly ...
Plot of the CASPT2/ANO-L l x dipole moment component computed at three ...
Corresponding Active Orbital Spaces along Chemical Reaction Paths | The ...
3.17. Complete Active Space Peturbation Theory (CASPT2 and CASPT2-K ...
Vertical excitation energies for all the models at the XMS-CASPT2 level ...
MS-CASPT2/CASSCF computed two-dimensional S1 and S0 potential energy ...
Geometries of the critical points optimized at the MS-CASPT2(12,9 ...
CASPT2/CC computed ∆E HL values in kcal/mol for [FeL 6 ] 2+ complexes ...
Active space orbitals (14,12) for the DPN − CD model used in the ...
MS-CASPT2 calculated LIIC paths connecting (left) the T 1 minimum and ...
Computed MS-CASPT2//CASSCF/ANO-L-VDZP IRC on the S 1 state from the TS ...
Figure S9. CASPT2(12,10)/aug-cc-pVTZ (water) calculated ThiaHX linearly ...
10-Perturbation par méthode MS-4-SA-4-CASPT2 Fonctions de référence ...
QM(CASPT2)/MM isomerization paths along the C14-C15-C16-C17 dihedral ...
Computed MS-CASPT2//CASSCF/ANO-L-VDZP energy profile on the S 0 surface ...
Active space orbitals used in the CASSCF/CASPT2 calculations of the C:Q ...
XMS-CASPT2//TD-M06-2X potential energy (DE) curves for the double ESPT ...
MS-CASPT2/CASSCF computed minimum energy paths in the S 1 state along ...
MS-CASPT2 calculated LIIC paths connecting (top) the S 1 and T 2 ...
Figure S5. The MS-CASPT2-corrected T 1 energy profiles calculated on ...
Electronic spectra computed at the TD-DFT (top) and MS-CASPT2 (bottom ...
(a) CASPT2//CASSCF MEP of ketoprofen in the S 1 and T 1 state, shown as ...
σ 2 -CASPT2 potential energy curve of Cr 2 (a) and corresponding ...
PESs of butadiene around the CASPT2/RASPT2 MECIs (left) and energy ...
Spin–Orbit Coupling and Admixture Coefficients in SA-CASSCF and MS ...
Potential energy surfaces of 7H-adenine + computed at the XMS-CASPT2 ...
a MS-CASPT2-corrected TDDFT excitation energies from a relaxed S1 scan ...
8: Reaction energies calculated with PNO-CASPT2 for the endo-8b and the ...
MS-CASPT2 potential energy curves (see ESI † ) for the three lowest ...
MS-CASPT2 studies on the mechanistic photophysics of tellurium ...
emb-CASPT2 energy curves for ground and excited states along the MEPs ...
Assessment of the Potential Energy Hypersurfaces in Thymine within ...
CheMPS2: CheMPS2::CASPT2 Class Reference
Extended Dynamically Weighted CASPT2: The Best of Two Worlds.,Journal ...
Photochemistry of 1-Phenyl-1-diazopropane and Its Diazirine Isomer: A ...
(PDF) Regularized CASPT2: an intruder-state-free approach
A DMRG/CASPT2 Investigation of Metallocorroles: Quantifying Ligand ...
Potential Energy Curves in the CASSCF/CASPT2 and FS-MR-CC Methods: The ...
Simulation of charge-transfer, UV-VIS and resonance Raman spectra of ...
Assessment of The Potential Energy Hypersurfaces in Thymine Within ...
Electronic Structure of Nitrobenzene: A Benchmark Example of the ...
