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- Yihan Shao, Zhengting Gan, Evgeny Epifanovsky, Andrew T B Gilbert, Michael Wormit, Joerg Kussmann +156 others
- 2014

A summary of the technical advances that are incorporated in the fourth major release of the Q-CHEM quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation… (More)

Our previously developed constrained-pairing mean-field theory (CPMFT) is shown to map onto an unrestricted Hartree-Fock (UHF) type method if one imposes a corresponding pair constraint to the correlation problem that forces occupation numbers to occur in pairs adding to one. In this new version, CPMFT has all the advantages of standard independent particle… (More)

We present a mean-field approach for accurately describing strong correlations via electron number fluctuations and pairings constrained to an active space. Electron number conservation is broken and correct only on average, but both spin and spatial symmetries are preserved. Optimized natural orbitals and occupations are determined by diagonalization of a… (More)

The recently proposed constrained-pairing mean-field theory (CPMFT) is here extended to include exchange and correlation effects from density functional theory (DFT) via alternative densities. We transform from alpha and beta spin densities to alternatives based on the total and on-top pair densities. This transformation is needed because CPMFT produces… (More)

- Yuh Hasegawa, Kazuto Terada, Ikuo Kageyama, Takashi Tsuchimochi, Fujiro Ishikawa, Sen Nakahara
- Odontology
- 2013

The influence of the third molars on mandibular incisor crowding has been extensively studied but remains controversial. The purpose of this study was to ascertain whether, in Mongolian subjects, the lower third molar can affect anterior crowding and/or the inclination of teeth in the lower lateral segments. Panoramic radiographs, 45° oblique cephalograms,… (More)

- Takashi Tsuchimochi, Troy Van Voorhis
- The Journal of chemical physics
- 2015

Projected Hartree-Fock (PHF) has recently emerged as an alternative approach to describing degenerate systems where static correlation is abundant, when the spin-symmetry is projected. Here, we derive a set of linearized time-dependent equations for PHF in order to be able to access excited states. The close connection of such linear-response time-dependent… (More)

Density matrix embedding theory (DMET) has emerged as a powerful tool for performing wave function-in-wave function embedding for strongly correlated systems. In traditional DMET, an accurate calculation is performed on a small impurity embedded in a mean field bath. Here, we extend the original DMET equations to account for correlation in the bath via an… (More)

- Citation Kaduk, Takashi Benjamin, Troy Tsuchimochi, Van, Benjamin Kaduk, Takashi Tsuchimochi +1 other
- 2014

The MIT Faculty has made this article openly available. Please share how this access benefits you. Your story matters. Abstract The constrained density functional theory–configuration interaction (CDFT-CI) method has previously been used to calculate ground-state energies and barrier heights, and to describe electronic excited states, in particular conical… (More)

The constrained density functional theory-configuration interaction (CDFT-CI) method has previously been used to calculate ground-state energies and barrier heights, and to describe electronic excited states, in particular conical intersections. However, the method has been limited to evaluating the electronic energy at just a single nuclear configuration,… (More)

- John R Strikwerda, K M W K Schmidt, J A Baldridge, S T Boatz, M S Elbert, J H Gordon +12 others
- 2013

An ionization event is a simple reaction, A→A + + e – , but it provides much insight into the electronic structure of an atom. The obvious example of this is the work on electron shielding done by Slater, for it was through observing successive ionization energies that Slater was able to derive his famous screening constants. 1 In a similar fashion, we… (More)