Frank Neese

18PUBLICATIONS
48CO-AUTHORS
Numerical solution of differential and integral equationsElectrochemical energy storage and conversionTheoretical quantum chemistryMathematical aspects of general relativityComputational chemistry
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Publications (18)

|Dec 23, 2021
An efficient implementation of the NEVPT2 and CASPT2 methods avoiding higher-order density matrices.

Christian Kollmar, Kantharuban Sivalingam, Yang Guo

|Sep 16, 2021
An improved chain of spheres for exchange algorithm.

Benjamin Helmich-Paris, Bernardo de Souza, Frank Neese

|Jul 09, 2021
Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). I. Revisiting the NEVPT2 construction.

Yang Guo, Kantharuban Sivalingam, Frank Neese

|Jul 09, 2021
Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). II. The full rank NEVPT2 (FR-NEVPT2) formulation.

Yang Guo, Kantharuban Sivalingam, Christian Kollmar

|May 04, 2021
DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings.

Georgi L Stoychev, Alexander A Auer, Jürgen Gauss

|Dec 02, 2020
57Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory.

Dipayan Datta, Masaaki Saitow, Barbara Sandhöfer

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Frequent Collaborators

5 joint publications

Kantharuban Sivalingam

3 joint publications

Christian Kollmar

3 joint publications

Róbert Izsák

2 joint publications

Dimitrios Maganas