Automatic Fundamental Calculations of Molecular Structure

  title={Automatic Fundamental Calculations of Molecular Structure},
  author={Samuel Francis Boys and G. B. Cook and C. M. Reeves and Isaiah Shavitt},
Back to The Future: A Roadmap for Quantum Simulation From Vintage Quantum Chemistry
A discussion of the prospects for quantum computation for quantum chemistry from the point of view of the history of classical calculations of electronic structure.
Linear-Scaling Open-Shell MP2 Approach: Algorithm, Benchmarks, and Large-Scale Applications
RO-LMP2 computations are presented for challenging protein models of up to 601 atoms and 11 000 basis functions, which involve either spin states of a complexed iron ion or a highly delocalized singly occupied orbital, and demonstrate that MP2, as well as spin-scaled MP2 and double-hybrid density functional methods, become widely accessible for open-shell systems of unprecedented size and complexity. Expand
Molecular properties from the explicitly connected expressions of the response functions within the coupled-cluster theory
We review the methods based on expectation value coupled cluster formalism a common framework for the derivation of properties: the ground-state average value of an observable, cumulants of theExpand
Quantum Solvers for Plane-Wave Hamiltonians: Abridging Virtual Spaces Through the Optimization of Pairwise Correlations
The quality of the results using COVOs suggests that it may be possible to use them in other many-body approaches, including coupled cluster and Møller–Plesset perturbation theories, and open up the door to many- body calculations for pseudopotential plane-wave basis set methods. Expand
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.
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. Expand
Speeding up Hartree-Fock and Kohn-Sham calculations with first-order corrections.
Several approaches are presented to improve the efficiency of Hartree-Fock and Kohn-Sham self-consistent field (SCF) calculations relying on a simple first-order energy correction reminiscent of theExpand
Chemical Bonding: The Journey from Miniature Hooks to Density Functional Theory
This review article traces the development of the understanding of bonding from prehistory, through the debates in the 19th century C.E. bearing on valence, to modern quantum chemical models and beyond. Expand
Speeding up density fitting Hartree–Fock calculations with multipole approximations
The multipole approximation is utilised for reducing the computational expenses of the exchange contribution in density fitting Hartree–Fock (DF-HF) calculations. Strategies for approximating theExpand
Integral-direct and parallel implementation of the CCSD(T) method: algorithmic developments and large-scale applications.
The efficiency of this implementation allowed us to perform some of the largest CCSD(T) calculations ever presented for systems of 31-43 atoms and 1037-1569 orbitals using only 4-8 many-core CPUs and 1-3 days of wall time. Expand


Electronic wave functions - A calculation of eight variational wave functions for C1, C1-, S and S-
  • S. F. Boys, V. E. Price
  • Mathematics
  • Philosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences
  • 1954
The variational co-detor method has been applied to calculate wave functions and energies for the P2 and S2 states of Cl, the S1 state of Cl , the P3, D1, S1 and P30 states of S and the P2 state ofExpand
Electronic wave functions X. A calculation of eight variational poly-detor wave functions for boron and carbon
  • S. F. Boys
  • Mathematics
  • Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences
  • 1953
The eight wave functions which have been calculated show lower calculated energies than any others previously reported for the relevant P2, P4, D2 states of boron and the P3, D1, S1, S5, D3 states ofExpand
Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system
  • S. F. Boys
  • Mathematics
  • Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences
  • 1950
This communication deals with the general theory of obtaining numerical electronic wave functions for the stationary states of atoms and molecules. It is shown that by taking Gaussian functions, andExpand