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The polarizable embedding coupled cluster method
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Image of FIG. 1.
FIG. 1.

Illustration of the CPU time used in the previous (OLD) and new (NEW) implementation of CCSD/MM when the number of MM sites increases. Also indicated is the corresponding excitation energy.

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FIG. 2.

Analysis of excitation energies for formamide.

Image of FIG. 3.
FIG. 3.

Analysis of two-photon transition strengths for formamide.

Image of FIG. 4.
FIG. 4.

Absorption spectrum of NMA using different levels of force fields ranging from a point-charge only description to a more advanced quadrupoles and anisotropic polarizabilities description. The effects of triples excitations are also included via the PE-CCSDR(3) method. Finally, the experimental spectrum is also included for comparison.


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Table I.

Vectors and matrices used in linear and quadratic response theory.

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Table II.

Contributions to response transformations required to obtain properties from the quadratic response function. The left-contracted state is defined as , and the left-superscripted η transformation implies a projection onto this state.

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Table III.

List of effective operators and auxiliary densities appearing in the density driven treatment of polarization in CC response theory. The left-contracted state is defined as . The primes indicate states with no singles contribution. See text for details.

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Table IV.

Overview of the density driven CC/MM strategy illustrating the construction of the ground state (GS) effective environment operator as well as derived operators from linear (LR) and quadratic (QR) response theory, and their final use in available response transformations.

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Table V.

Formamide OPA and TPA vacuum to solvent (water) shifts for different electrostatic force fields.

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Table VI.

Analysis of the lowest intense excitation band of the PYP chromophore. Vacuum implies the optimized chromophore structure, geometry implies the structure of the chromophore within the protein environment but without the protein surroundings, while “PYP” means the chromophore inside PYP. For ease of comparison previous PE-TDDFT numbers are also included.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The polarizable embedding coupled cluster method