Path-integral calculation of the third dielectric virial coefficient of helium based on ab initio three-body polarizability and dipole surfaces.

We develop a surface for the electric dipole moment of three interacting helium atoms and use it with state-of-the-art potential and polarizability surfaces to compute the third dielectric virial coefficient, Cɛ, for both 4He and 3He isotopes. Our results agree with previously published data computed using an approximated form for the three-body polarizability and are extended to the low-temperature regime by including exchange effects. In addition, the uncertainty of Cɛ is rigorously determined for the first time by propagating the uncertainties of the potential and polarizability surfaces; this uncertainty is much larger than the contribution from the dipole-moment surface to Cɛ.

Complete Active Space Iterative Coupled Cluster Theory.

In this work, we investigate the possibility of improving multireference-driven coupled cluster (CC) approaches with an algorithm that iteratively combines complete active space (CAS) calculations with tailored CC and externally corrected CC. This is accomplished by establishing a feedback loop between the CC and CAS parts of a calculation through a similarity transformation of the Hamiltonian with those CC amplitudes that are not encompassed by the active space. We denote this approach as the complete active space iterative coupled cluster (CASiCC) ansatz.

Hilbert space multireference coupled cluster tailored by matrix product states.

In the past decade, the quantum chemical version of the density matrix renormalization group method has established itself as the method of choice for strongly correlated molecular systems. However, despite its favorable scaling, in practice, it is not suitable for computations of dynamic correlation. Several approaches to include that in post-DMRG methods exist; in our group, we focused on the tailored coupled cluster (TCC) approach.

Three-body potential and third virial coefficients for helium including relativistic and nuclear-motion effects.

The non-additive three-body interaction potential for helium was computed using the coupled-cluster theory and the full configuration interaction method. The obtained potential comprises an improved nonrelativistic Born-Oppenheimer energy and the leading relativistic and nuclear-motion corrections. The mean absolute uncertainty of our calculations due to the incompleteness of the orbital basis set was determined employing complete-basis-set extrapolation techniques and was found to be 1.

Comparing the effects of different exogenous hormone combinations on seed-derived callus induction in Nicotiana tabacum.

Callus from Nicotiana tabacum is used as a model in plant developmental research. We tested several phytohormone (Indoleacetic acid - IAA; 2,4-Dichlorophenoxyacetic acid - 2,4-D; kinetin - KIN; 6-Benzylaminopurine - BAP) combinations to compare different approaches to callus induction directly from the seeds of Nicotiana tabacum. Callus formation was observed up to 4 weeks after sowing and the most effective were 0.

Ground state of the Fe(ii)-porphyrin model system corresponds to quintet: a DFT and DMRG-based tailored CC study.

Fe(ii)-porphyrins play an important role in many reactions relevant to material science and biological processes, due to their closely lying spin states. Although the prevalent opinion is that these systems posses the triplet ground state, the recent experiment on Fe(ii)-phthalocyanine under conditions matching those of an isolated molecule points toward the quintet ground state. We present a thorough DFT and DMRG-based tailored CC study of Fe(ii)-porphyrin model, in which we address all previously discussed correlation effects.

Near-Linear Scaling in DMRG-Based Tailored Coupled Clusters: An Implementation of DLPNO-TCCSD and DLPNO-TCCSD(T).

We present a new implementation of density matrix renormalization group based tailored coupled clusters method (TCCSD), which employs the domain-based local pair natural orbital approach (DLPNO). Compared to the previous local pair natural orbital (LPNO) version of the method, the new implementation is more accurate, offers more favorable scaling, and provides more consistent behavior across the variety of systems. On top of the singles and doubles, we include the perturbative triples correction (T), which is able to retrieve even more dynamic correlation.

A water-soluble [60]fullerene-derivative stimulates chlorophyll accumulation and has no toxic effect on Chlamydomonas reinhardtii.

Chlamydomonas reinhardtii (WT 2137) P. A. Dang.

Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method.

In this article we report an implementation of the perturbative triples correction to Mukherjee's state-specific multireference coupled cluster method based on the domain-based pair natural orbital approach (DLPNO-MkCC). We tested the performance of DLPNO-MkCCSD(T) in calculations involving tetramethyleneethane and isomers of naphthynes. These tests show that more than 97% of triples energy was recovered with respect to the canonical MkCCSD(T) method, which together with the DLPNO-MkCCSD part accounts for about 99.

Domain-Based Local Pair Natural Orbital Version of Mukherjee's State-Specific Coupled Cluster Method.

This article reports development of a local variant of Mukherjee's state-specific multireference coupled cluster method based on the domain-based pair natural orbital approach (DLPNO-MkCC). The current implementation is restricted to connected single and double excitations and model space with up to biexcited references. The performance of the DLPNO-MkCCSD was tested on calculations of tetramethyleneethane.