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- So Hirata, Peng-Dong Fan, Alexander A. Auer, Marcel Nooijen, Piotr Piecuch
- The Journal of chemical physics
- 2004

Various approximations combining coupled-cluster (CC) and many-body perturbation theories have been derived and implemented into the parallel execution programs that take into account the spin, spatial (real Abelian), and permutation symmetries and that are applicable to closed- and open-shell molecules. The implemented models range from the CCSD(T),… (More)

- Evgeny Epifanovsky, Karol Kowalski, Peng-Dong Fan, Marat Valiev, Spiridoula Matsika, Anna I. Krylov
- The journal of physical chemistry. A
- 2008

Vertical excitation energies in uracil in the gas phase and in water solution are investigated by the equation-of-motion coupled-cluster and multireference configuration interaction methods. Basis set effects are found to be important for converged results. The analysis of electronic wave functions reveals that the lowest singlet states are predominantly of… (More)

- Karol Kowalski, Peng-Dong Fan
- The Journal of chemical physics
- 2009

New theoretical framework for the method of moments of coupled cluster equations (MMCC) [K. Kowalski and P. Piecuch, J. Chem. Phys. 113, 18 (2000)] that, in a natural way, assures the connected form of the resulting MMCC corrections is discussed. In order to maintain the validity of the proposed expansion in the presence of strong quasidegeneracy effects,… (More)

- Piotr Piecuch, Karol Kowalski, Peng-Dong Fan, Krzysztof Jedziniak
- Physical review letters
- 2003

The Horn-Weinstein formula and the variational principle, combined with numerical results for a few many-electron systems, are used to provide support for a conjecture that the exact ground-state wave function for a Hamiltonian system containing up to two-body terms may be represented by an exponential cluster expansion employing a finite two-body operator.

- Peng-Dong Fan, So Hirata
- The Journal of chemical physics
- 2006

Coupled-cluster methods that include just a subset of all connected triple, quadruple, or both excitation amplitudes, according to the ansatz of and Adamowicz co-workers [Int. Rev. Phys. Chem. 12, 339 (1993); J. Chem. Phys. 99, 1875 (1993); 100, 5792 (1994)] and Piecuch et al. [J. Chem. Phys. 110, 6103 (1999)], have been implemented into parallel execution… (More)

- So Hirata, Takeshi Yanai, Robert J. Harrison, Muneaki Kamiya, Peng-Dong Fan
- The Journal of chemical physics
- 2007

An assortment of computer-generated, parallel-executable programs of ab initio electron-correlation methods has been fitted with the ability to use relativistic reference wave functions. This has been done on the basis of scalar relativistic and spin-orbit effective potentials and by allowing the computer-generated programs to handle complex-valued,… (More)

- Peng-Dong Fan, Muneaki Kamiya, So Hirata
- Journal of chemical theory and computation
- 2007

Several variants of the equation-of-motion coupled-cluster (EOM-CC) method with singles (one-hole or one-particle), doubles (two-hole-one-particle or two-particle-one-hole), and a selected set of triples (three-hole-two-particle or three-particle-two-hole) and/or quadruples (four-hole-three-particle or four-particle-three-hole) have been implemented by… (More)

- Peng-Dong Fan, Peter Deglmann, Reinhart Ahlrichs
- Chemistry
- 2002

Kohn-Sham orbital energy patterns were used to rationalize valence electron counts for stable face-capped octahedral clusters [M(6)E(8)L(6)] (E=S, Se, Te, Cl; L=CO, PMe(3), Cl(-)). When L is a pi acceptor such as CO or PMe(3), stable closed-shell clusters are found for 80, 84, and 98 electrons. For L=Cl(-) (i.e. a pi-electron donor), only a count of 84… (More)

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