Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3 (Q57397863)

Coupled cluster response functions

21 January 2018

1 reference

The CC3 model: An iterative coupled cluster approach including connected triples

21 January 2018

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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

21 January 2018

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On the vertical excitation energy of cyclopentadiene

21 January 2018

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The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties

21 January 2018

1 reference

Circular dichroism of some mononucleosides

21 January 2018

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Circular dichroism of the nucleic acid monomers

21 January 2018

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Conformation of histidine model peptides. II. Spectroscopic properties of the imidazole chromophore

21 January 2018

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Fluorescence of gaseous tetraenes and pentaenes

21 January 2018

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Calibration of the n-electron valence state perturbation theory approach

21 January 2018

1 reference

On the low-lying excited states of sym-triazine-based herbicides.

21 January 2018

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Higher-order equation-of-motion coupled-cluster methods.

21 January 2018

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Ultrafast internal conversion of excited cytosine via the lowest pipi electronic singlet state

21 January 2018

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Benchmarking two-photon absorption with CC3 quadratic response theory, and comparison with density-functional response theory

21 January 2018

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Theoretical Study of the Photophysics of Adenine in Solution: Tautomerism, Deactivation Mechanisms, and Comparison with the 2-Aminopurine Fluorescent Isomer

21 January 2018

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Electronic coupling in the excited electronic state of stacked DNA base homodimers.

21 January 2018

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Multireference perturbation theory with optimized partitioning. II. Applications to molecular systems.

21 January 2018

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Ab Initio Finite-Temperature Electronic Absorption Spectrum of Formamide.

21 January 2018

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Photochemistry of ethylene: a multireference configuration interaction investigation of the excited-state energy surfaces.

21 January 2018

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A new pathway for the rapid decay of electronically excited adenine

21 January 2018

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Singly and doubly excited states of butadiene, acrolein, and glyoxal: Geometries and electronic spectra.

21 January 2018

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Excited-state potential energy surface for the photophysics of adenine

21 January 2018

1 reference

Quantum-chemical investigation of the structures and electronic spectra of the nucleic acid bases at the coupled cluster CC2 level.

21 January 2018

1 reference

MOLCAS: a program package for computational chemistry

21 January 2018

1 reference

Ab initio molecular dynamics with equation-of-motion coupled-cluster theory: electronic absorption spectrum of ethylene

21 January 2018

1 reference

A spectroscopy oriented configuration interaction procedure

21 January 2018

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Theoretical prediction of the electronic excited states and resonance Raman intensities in formamide from coupled cluster calculations

21 January 2018

1 reference