# An integral-factorized implementation of the driven similarity renormalization group second-order multireference perturbation theory.

@article{Hannon2016AnII, title={An integral-factorized implementation of the driven similarity renormalization group second-order multireference perturbation theory.}, author={Kevin P Hannon and C. Li and Francesco A Evangelista}, journal={The Journal of chemical physics}, year={2016}, volume={144 20}, pages={ 204111 } }

We report an efficient implementation of a second-order multireference perturbation theory based on the driven similarity renormalization group (DSRG-MRPT2) [C. Li and F. A. Evangelista, J. Chem. Theory Comput. 11, 2097 (2015)]. Our implementation employs factorized two-electron integrals to avoid storage of large four-index intermediates. It also exploits the block structure of the reference density matrices to reduce the computational cost to that of second-order Møller-Plesset perturbation… CONTINUE READING

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#### References

SHOWING 1-10 OF 121 REFERENCES

Multireference Driven Similarity Renormalization Group: A Second-Order Perturbative Analysis.

- Physics, Medicine
- Journal of chemical theory and computation
- 2015

40

Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: theory and application to the study of chromium dimer.

- Chemistry, Medicine
- The Journal of chemical physics
- 2011

184

Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of Co(III)(diiminato)(NPh).

- Physics, Medicine
- Journal of chemical theory and computation
- 2008

244

Analytical energy gradients for second-order multireference perturbation theory using density fitting.

- Chemistry, Medicine
- The Journal of chemical physics
- 2013

55

Coupling term derivation and general implementation of state-specific multireference coupled cluster theories.

- Chemistry, Medicine
- The Journal of chemical physics
- 2007

212

New perspectives in multireference perturbation theory: the n-electron valence state approach

- Chemistry
- 2007

179

Canonical transformation theory for multireference problems.

- Medicine, Chemistry
- The Journal of chemical physics
- 2006

159- PDF

Linear-scaling atomic orbital-based second-order Møller-Plesset perturbation theory by rigorous integral screening criteria.

- Chemistry, Medicine
- The Journal of chemical physics
- 2009

100

Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t1-Transformed Hamiltonian.

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

76