The protonation of N2O reexamined: A case study on the reliability of various electron correlation methods for minima and transition states

J. M. L. Martin; Timothy J. Lee

doi:10.1063/1.464549

The protonation of N2O reexamined: A case study on the reliability of various electron correlation methods for minima and transition states

The Journal of Chemical Physics ◽

10.1063/1.464549 ◽

1993 ◽

Vol 98 (10) ◽

pp. 7951-7957 ◽

Cited By ~ 24

Author(s):

J. M. L. Martin ◽

Timothy J. Lee

Keyword(s):

Electron Correlation ◽

Transition States ◽

Correlation Methods

Download Full-text

Scalable Electron Correlation Methods. 8. Explicitly Correlated Open-Shell Coupled-Cluster with Pair Natural Orbitals PNO-RCCSD(T)-F12 and PNO-UCCSD(T)-F12

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c01129 ◽

2021 ◽

Author(s):

Qianli Ma ◽

Hans-Joachim Werner

Keyword(s):

Electron Correlation ◽

Open Shell ◽

Coupled Cluster ◽

Natural Orbitals ◽

Correlation Methods ◽

Explicitly Correlated

Download Full-text

Electron Correlation in Quantum Molecular Biophysics: The Case Study of Hemocyanin

Biophysics of Electron Transfer and Molecular Bioelectronics ◽

10.1007/978-1-4757-9516-5_8 ◽

1998 ◽

pp. 139-159

Author(s):

Piero Fariselli ◽

Rita Casadio

Keyword(s):

Electron Correlation ◽

Molecular Biophysics

Download Full-text

Calculation of the solvation state of organolithium compounds: Effects of basis sets and electron correlation methods

International Journal of Quantum Chemistry ◽

10.1002/qua.21772 ◽

2009 ◽

Vol 109 (1) ◽

pp. 34-42 ◽

Cited By ~ 13

Author(s):

Lawrence M. Pratt ◽

Darrel Jones ◽

Andrea Sease ◽

Donta Busch ◽

Emmanuel Faluade ◽

...

Keyword(s):

Electron Correlation ◽

Basis Sets ◽

Solvation State ◽

Organolithium Compounds ◽

Correlation Methods

Download Full-text

Diverse trends of electron correlation effects for properties with different radial and angular factors in an atomic system: a case study in Ca+

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/1361-6455/aaaa12 ◽

2018 ◽

Vol 51 (5) ◽

pp. 055101 ◽

Cited By ~ 8

Author(s):

Pradeep Kumar ◽

Cheng-Bin Li ◽

B K Sahoo

Keyword(s):

Electron Correlation ◽

Atomic System ◽

Correlation Effects ◽

System A ◽

Electron Correlation Effects

Download Full-text

Modeling Kinetic Shifts for Tight Transition States in Threshold Collision-Induced Dissociation. Case Study: Phenol Cation†

The Journal of Physical Chemistry B ◽

10.1021/jp020464e ◽

2002 ◽

Vol 106 (33) ◽

pp. 8117-8124 ◽

Cited By ~ 23

Author(s):

Felician Muntean ◽

P. B. Armentrout

Keyword(s):

Transition States ◽

Collision Induced Dissociation

Download Full-text

Calculating interaction energies in transition metal complexes with local electron correlation methods

The Journal of Chemical Physics ◽

10.1063/1.2982790 ◽

2008 ◽

Vol 129 (13) ◽

pp. 134101 ◽

Cited By ~ 11

Author(s):

J. Grant Hill ◽

James A. Platts

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Electron Correlation ◽

Interaction Energies ◽

Local Electron ◽

Correlation Methods

Download Full-text

Calculation of barriers to proton transfer using a variety of electron correlation methods

International Journal of Quantum Chemistry ◽

10.1002/qua.560440872 ◽

1992 ◽

Vol 44 (S26) ◽

pp. 817-835 ◽

Cited By ~ 8

Author(s):

Karl Luth ◽

Steve Scheiner

Keyword(s):

Proton Transfer ◽

Electron Correlation ◽

Correlation Methods

Download Full-text

Scalable Electron Correlation Methods. 4. Parallel Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD-F12)

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00799 ◽

2017 ◽

Vol 13 (10) ◽

pp. 4871-4896 ◽

Cited By ~ 48

Author(s):

Qianli Ma ◽

Max Schwilk ◽

Christoph Köppl ◽

Hans-Joachim Werner

Keyword(s):

Electron Correlation ◽

Coupled Cluster ◽

Natural Orbitals ◽

Correlation Methods ◽

Explicitly Correlated

Download Full-text

Scalable Electron Correlation Methods. 7. Local Open-Shell Coupled-Cluster Methods Using Pair Natural Orbitals: PNO-RCCSD and PNO-UCCSD

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c00192 ◽

2020 ◽

Vol 16 (5) ◽

pp. 3135-3151 ◽

Cited By ~ 3

Author(s):

Qianli Ma ◽

Hans-Joachim Werner

Keyword(s):

Electron Correlation ◽

Open Shell ◽

Coupled Cluster ◽

Natural Orbitals ◽

Correlation Methods ◽

Coupled Cluster Methods ◽

Cluster Methods

Download Full-text

Fast electron-correlation methods for molecular crystals: An application to the α, β1, and β2 modifications of solid formic acid

The Journal of Chemical Physics ◽

10.1063/1.3021077 ◽

2008 ◽

Vol 129 (20) ◽

pp. 204104 ◽

Cited By ~ 85

Author(s):

So Hirata

Keyword(s):

Formic Acid ◽

Electron Correlation ◽

Fast Electron ◽

Molecular Crystals ◽

Correlation Methods

Download Full-text