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- Yihan Shao, Laszlo Fusti Molnar, Yousung Jung, Jörg Kussmann, Christian Ochsenfeld, Shawn T Brown +62 others
- Physical chemistry chemical physics : PCCP
- 2006

Advances in theory and algorithms for electronic structure calculations must be incorporated into program packages to enable them to become routinely used by the broader chemical community. This work reviews advances made over the past five years or so that constitute the major improvements contained in a new release of the Q-Chem quantum chemistry package,… (More)

- 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)

We present a new algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory (RI-MP2) and thoroughly assess its computational performance and chemical accuracy. This algorithm addresses the potential I/O bottlenecks associated with disk-based storage and access of the RI-MP2 t-amplitudes by… (More)

- Alexander J. Sodt, Ye Mei, Gerhard König, Peng Tao, Ryan P. Steele, Bernard R. Brooks +1 other
- The journal of physical chemistry. A
- 2015

In combined quantum mechanical/molecular mechanical (QM/MM) free energy calculations, it is often advantageous to have a frozen geometry for the quantum mechanical (QM) region. For such multiple-environment single-system (MESS) cases, two schemes are proposed here for estimating the polarization energy: the first scheme, termed MESS-E, involves a Roothaan… (More)

This work describes an approach to accelerate ab initio Born-Oppenheimer molecular dynamics (MD) simulations by exploiting the inherent timescale separation between contributions from different atom-centered Gaussian basis sets. Several MD steps are propagated with a cost-efficient, low-level basis set, after which a dynamical correction accounts for large… (More)

- Ryan P Steele, Robert A DiStasio, Martin Head-Gordon
- Journal of chemical theory and computation
- 2009

Basis set pairings for dual-basis calculations are presented for the aug-cc-pVXZ (X = D, T, Q) series of basis sets. Fidelity with single-basis results is assessed at the second-order Møller-Plesset perturbation theory (MP2) level within the resolution-of-the-identity (RI) approximation, using the S22 set of noncovalent interactions and a series of electron… (More)

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