## 158 Citations

### Back to The Future: A Roadmap for Quantum Simulation From Vintage Quantum Chemistry

- Physics, Chemistry
- 2014

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.

### Properties of One- and Two-Center Coulomb Integrals over Slater Type Orbitals

- PhysicsSüleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi
- 2022

In this study, two-electron one- and two-center Coulomb integrals with the same and different screening parameters are investigated numerically in the real Slater type orbital (STO) basis using…

### Spin–orbit coupling matrix elements from the explicitly connected expressions of the response functions within the coupled-cluster theory

- Computer ScienceMolecular Physics
- 2022

This work presents a coupled cluster based approach to the computation of the spin orbit coupling matrix elements using the quadratic response function with the coupled cluster parametrization, using the auxiliary excitation operator S.

### Coming of Age of Computational Chemistry from a Resilient Past to a Promising Future

- ChemistryIsrael Journal of Chemistry
- 2021

### 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.

### Molecular properties from the explicitly connected expressions of the response functions within the coupled-cluster theory

- PhysicsNew Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes
- 2021

### Speeding up Hartree-Fock and Kohn-Sham calculations with first-order corrections.

- ChemistryThe Journal of chemical physics
- 2021

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 the…

### Linear-Scaling Open-Shell MP2 Approach: Algorithm, Benchmarks, and Large-Scale Applications

- ChemistryJournal of chemical theory and computation
- 2021

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.

### Quantum Solvers for Plane-Wave Hamiltonians: Abridging Virtual Spaces Through the Optimization of Pairwise Correlations

- ChemistryFrontiers in Chemistry
- 2021

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.

### Speeding up density fitting Hartree–Fock calculations with multipole approximations

- PhysicsMolecular Physics
- 2020

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 the…

## References

SHOWING 1-4 OF 4 REFERENCES

### Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system

- PhysicsProceedings 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, and…

### Electronic wave functions X. A calculation of eight variational poly-detor wave functions for boron and carbon

- PhysicsProceedings 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 of…

### Electronic wave functions - A calculation of eight variational wave functions for C1, C1-, S and S-

- PhysicsPhilosophical 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 of…