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The Journal of Chemical Physics|May 8, 2023
Development of NOTCH, an all-electron, beyond-NDDO semiempirical method: Application to diatomic moleculesZikuan Wang, Frank NeeseJournal of Computational Chemistry|June 30, 2006
QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case studySebastian Sinnecker, Frank NeeseThe Journal of Chemical Physics|May 3, 2019
Analytical gradient for the domain-based local pair natural orbital second order Møller-Plesset perturbation theory method (DLPNO-MP2)Peter Pinski, Frank NeeseThe Journal of Chemical Physics|March 22, 2013
A fully variational spin-orbit coupled complete active space self-consistent field approach: application to electron paramagnetic resonance g-tensorsDmitry Ganyushin, Frank NeeseThe Journal of Chemical Physics|December 27, 2012
Efficient and automatic calculation of optical band shapes and resonance Raman spectra for larger molecules within the independent mode displaced harmonic oscillator modelTaras Petrenko, Frank NeeseChemical Society Reviews|March 29, 2014
Chemical applications carried out by local pair natural orbital based coupled-cluster methodsManuel Sparta, Frank NeeseThe Journal of Chemical Physics|March 17, 2019
Spin-dependent properties in the framework of the dynamic correlation dressed complete active space methodLucas Lang, Frank NeeseThe Journal of Physical Chemistry. A|March 21, 2013
Excited states of large open-shell molecules: an efficient, general, and spin-adapted approach based on a restricted open-shell ground state wave functionMichael Roemelt, Frank NeeseThe Journal of Chemical Physics|November 6, 2007
Analysis and prediction of absorption band shapes, fluorescence band shapes, resonance Raman intensities, and excitation profiles using the time-dependent theory of electronic spectroscopyTaras Petrenko, Frank NeeseThe Journal of Chemical Physics|August 17, 2011
The relationship between double excitation amplitudes and Z vector components in some post-Hartree-Fock correlation methodsChristian Kollmar, Frank NeesePageof 54