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Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee +46
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the developmen…
The Python-based Simulations of Chemistry Framework (PySCF)
Qiming Sun, Timothy C. Berkelbach, Nick S. Blunt +9
PySCF is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, both to aid new method development, as well as for flexibility in…
DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes
Sebastian Wouters, Veronique Van Speybroeck, Dimitri Van Neck
We have implemented internally contracted complete active space second order perturbation theory (CASPT2) with the density matrix renormalization group (DMRG) as active space solve…
A practical guide to density matrix embedding theory in quantum chemistry
Sebastian Wouters, Carlos A. Jiménez-Hoyos, Qiming Sun +1
Density matrix embedding theory (DMET) provides a theoretical framework to treat finite fragments in the presence of a surrounding molecular or bulk environment, even when there is…
The density matrix renormalization group for ab initio quantum chemistry
Sebastian Wouters, Dimitri Van Neck
During the past 15 years, the density matrix renormalization group (DMRG) has become increasingly important for ab initio quantum chemistry. Its underlying wavefunction ansatz, the…
DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)
Sebastian Wouters, Thomas Bogaerts, Pascal Van Der Voort +2
We use CheMPS2, our free open-source spin-adapted implementation of the density matrix renormalization group (DMRG) [Wouters et al., Comput. Phys. Commun. 185, 1501 (2014)], to stu…