✦ LIBER ✦

Fock space multireference coupled cluster theory: noniterative inclusion of triples for excitation energies

✍ Scribed by Nayana Vaval; Sourav Pal; Debashis Mukherjee

Book ID: 105887083
Publisher: Springer
Year: 1998
Tongue: English
Weight: 220 KB
Volume: 99
Category: Article
ISSN: 1432-2234
DOI: 10.1007/s002140050310

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Fock space multi-reference coupled-clust

Fock space multi-reference coupled-cluster study of excitation energies and dipole oscillator strengths of ozone

✍ Maria Barysz; Magnus Rittby; Rodney J. Bartlett 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 539 KB

The singlet and triplet excitation energies are investigated by the Fock space multi-reference coupled-cluster method. A procedure for evaluating dipole transition moments and oscillator strengths is also presented and applied. Good agreement is achieved for excitation energies and transition moment

Multireference coupled-cluster methods u

Multireference coupled-cluster methods using an incomplete model space: Application to ionization potentials and excitation energies of formaldehyde

✍ Sourav Pal; Magnus Rittby; Rodney J. Bartlett; Dhiman Sinha; Debashis Mukherjee 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 573 KB

The coupled-cluster method with full inc

The coupled-cluster method with full inclusion of single, double and triple excitations applied to high sectors of the Fock space

✍ S.R. Hughes; Uzi Kaldor 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 370 KB

The coupled-cluster method with singte, double and triple excitations (CCSDT or SUB3) is applied to a system with up to six electrons outside a closed shell. The Ne atom and its ions serve as a test case. Starting from Ne\*+, electrons are added one at a time ah the way to Ne. Ionization potentials

Economical triple excitation equation-of

Economical triple excitation equation-of-motion coupled-cluster methods for excitation energies

✍ John D. Watts; Rodney J. Bartlett 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 451 KB

Two triple excitation equation-of-motion coupled-cluster (EOM-CC) methods for excitation energies are derived, implemented, and tested. They are excited state analogues of the CC singles, doubles, and linearized triples (CCSDT-1) iterative method and the CCSD method with a noniterative inclusion of

Constrained variational approach for ene

Constrained variational approach for energy derivatives in Intermediate Hamiltonian Fock-space coupled-cluster theory

✍ Aryya Ghosh; Jitendra Gupta; Sourav Pal; Nayana Vaval 📂 Article 📅 2012 🏛 Elsevier Science 🌐 English ⚖ 192 KB

Investigation of an asymmetric triple-ex

Investigation of an asymmetric triple-excitation correction for coupled-cluster energies

✍ T. Daniel Crawford; John F. Stanton 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 316 KB

A correction for the effects of connected triple excitations to the coupled-cluster singles and doubles energy is studied. The approach relies on the fact that the ground-state coupled-cluster energy may be viewed as an eigenvalue of an Ž . effective similarity transformed Hamiltonian with associate