# Advances in methods and algorithms in a modern quantum chemistry program package.

@article{Shao2006AdvancesIM, title={Advances in methods and algorithms in a modern quantum chemistry program package.}, author={Y. Shao and L. F. Molnar and Yousung Jung and J. Kussmann and C. Ochsenfeld and Shawn T. Brown and A. Gilbert and L. Slipchenko and S. Levchenko and D. P. O’Neill and R. Distasio and Rohini C. Lochan and T. Wang and G. Beran and N. Besley and J. Herbert and C. Lin and T. Van Voorhis and S. Chien and A. Sodt and R. P. Steele and V. Rassolov and P. Maslen and P. Korambath and R. D. Adamson and Brian Austin and J. Baker and E. Byrd and H. Dachsel and R. J. Doerksen and A. Dreuw and B. Dunietz and A. Dutoi and T. Furlani and S. Gwaltney and Andreas Heyden and S. Hirata and Chao-Ping Hsu and G. Kedziora and Rustam Z Khalliulin and P. Klunzinger and Aaron M. Lee and Michael S. Lee and W. Liang and Itay Lotan and N. Nair and B. Peters and E. Proynov and P. Pieniazek and Y. M. Rhee and Jim Ritchie and E. Rosta and C. Sherrill and Andrew C. Simmonett and Joseph E Subotnik and H. Woodcock and Weimin Zhang and A. Bell and A. Chakraborty and D. Chipman and F. Keil and A. Warshel and W. Hehre and H. Schaefer and Jing Kong and A. Krylov and P. Gill and M. Head-Gordon}, journal={Physical chemistry chemical physics : PCCP}, year={2006}, volume={8 27}, pages={ 3172-91 } }

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, together with illustrative timings and applications. Specific developments discussed include fast methods for density functional theory… Expand

#### 1,877 Citations

Fast Density-Functional-Theory Calculation With Q-Chem Program

- Computer Science
- 2006

The new method, called multiresolution exchage-correlation (mrXC), takes advantage of the variation in resolution among the Gaussian basis functions, and shifts the calculation associated with low-resolution basis function pairs to an even-spaced cubic grid. Expand

Efficient Monomer-Based Quantum Chemistry Methods for Molecular and Ionic Clusters

- Chemistry
- 2013

Abstract Fragment-based quantum chemistry is an increasingly popular means to extend electronic structure theory to large systems. A variety of fragment-based approaches exist, and we provide an… Expand

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

- Physics, Computer Science
- 2015

Detailed benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller–Plesset methods for intermolecular interactions, and tests of the accuracy of implicit solvation models are provided. Expand

Enabling ab initio Hessian and frequency calculations of large molecules.

- Physics, Medicine
- The Journal of chemical physics
- 2008

A linear scaling method, termed as cardinality guided molecular tailoring approach, is applied for the estimation of the Hessian matrix and frequency calculations of spatially extended molecules, revealing substantial gains with negligible loss of accuracy. Expand

Time-dependent density functional theory calculations of the spectroscopy of core electrons.

- Chemistry, Medicine
- Physical chemistry chemical physics : PCCP
- 2010

Recent developments in quantum chemical calculations of X-ray absorption spectra are reviewed, focusing on the use of time-dependent density functional theory to study core excitations. Expand

Algorithms Bridging Quantum Computation and Chemistry

- Computer Science
- 2015

A tool from adiabatic quantum computation, Feynman’s Clock, is used to develop a new discrete time variational principle and further establish a connection between real-time and quantum computers. Expand

Modeling Solvent Effects on Electronic Excited States

- Chemistry
- 2011

The effects of solvents on electronic spectra can be treated efficiently by combining an accurate quantum mechanical (QM) method for the solute with an efficient and accurate method for the solvent… Expand

Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models.

- Computer Science, Physics
- Journal of chemical theory and computation
- 2015

This work extends the use of GPUs to accelerate electronic structure calculations including C-PCM solvation and proposes two strategies to improve the solution of the required linear equations: a dynamic convergence threshold and a randomized block-Jacobi preconditioner. Expand

A variational linear-scaling framework to build practical, efficient next-generation orbital-based quantum force fields.

- Physics, Medicine
- Journal of chemical theory and computation
- 2013

We introduce a new hybrid molecular orbital/density-functional modified divide-and-conquer (mDC) approach that allows the linear-scaling calculation of very large quantum systems. The method provides… Expand

Heterogeneity in Single-Molecule Observables in the Study of Supercooled Liquids

- 2013

The general effective fragment potential (EFP) method provides model potentials for any molecule that is derived from first principles, with no empirically fitted parameters. The EFP method has been… Expand

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