# 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={Yihan Shao and Laszlo Fusti Molnar and Yousung Jung and J{\"o}rg Kussmann and Christian Ochsenfeld and Shawn T. Brown and Andrew T. B. Gilbert and Lyudmila V. Slipchenko and Sergey V. Levchenko and Darragh P. O’Neill and Robert A. Distasio and Rohini C. Lochan and Tao Wang and Gregory J. O. Beran and Nicholas A. Besley and John M. Herbert and Ching Yeh Lin and Troy Van Voorhis and Siu-Hung Chien and Alexander J. Sodt and Ryan P. Steele and Vitaly A. Rassolov and Paul E. Maslen and Prakashan P. Korambath and Ross D. Adamson and Brian Austin and Jon Baker and Edward F. C. Byrd and Holger Dachsel and Robert J. Doerksen and Andreas Dreuw and Barry D. Dunietz and Anthony D. Dutoi and Thomas R. Furlani and Steven R. Gwaltney and Andreas Heyden and So Hirata and Chao‐Ping Hsu and Gary S. Kedziora and Rustam Z Khalliulin and P. E. Klunzinger and Aaron M. Lee and Michael S. Lee and Wanzhen Liang and Itay Lotan and Nikhil Nair and Baron Peters and Emil I. Proynov and Piotr A. Pieniazek and Young Min Rhee and Jim Ritchie and Edina Rosta and C. David Sherrill and Andrew C. Simmonett and Joseph E. Subotnik and Henry L. Woodcock and Weimin Zhang and Alexis T. Bell and Arup K. Chakraborty and Daniel M Chipman and Frerich J. Keil and Arieh Warshel and Warren J. Hehre and Henry F. Schaefer and Jing Kong and Anna I. Krylov and Peter M. W. Gill and Martin 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…

## 2,035 Citations

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

- ChemistryMolecular Physics
- 2014

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.

### Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.

- Computer ScienceThe Journal of chemical physics
- 2021

Technical advances contained in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, method for computing vibronic spectra, the nuclear–electronic orbital method, and several different energy decomposition analysis techniques.

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

- Chemistry
- 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.

### methods in electronic structure calculations

- Computer Science, ChemistryReports on progress in physics. Physical Society
- 2012

The theory behind the locality of electronic structure is described and related to physical properties of systems to be modelled, along with a survey of recent developments in real-space methods which are important for efficient use of high-performance computers.

### Enabling ab initio Hessian and frequency calculations of large molecules.

- ChemistryThe 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.

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

- Physics, ChemistryPhysical 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.

### Algorithms Bridging Quantum Computation and Chemistry

- Computer Science, Physics
- 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.

### 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…

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

- PhysicsJournal 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…

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