Regularized Second-Order Møller–Plesset Theory: A More Accurate Alternative to Conventional MP2 for Noncovalent Interactions and Transition Metal Thermochemistry for the Same Computational Cost | The Journal of Physical Chemistry Letters
The hierarchy of ab initio and DFT methods for describing an intramolecular non-covalent Si⋯N contact in the silicon compounds using electron diffract ... - Physical Chemistry Chemical Physics (RSC Publishing) DOI:10.1039/D0CP05872F
The IVO-CASCI ͑ ᭺ ͒ , IVO-MRMP ͑ ϩ ͒ , MRMP ͑ ൺ ͒ CCSD ͑ ء ͒ , and...
Canonical and DLPNO-Based G4(MP2)XK-Inspired Composite Wave Function Methods Parametrized against Large and Chemically Diverse Training Sets: Are They More Accurate and/or Robust than Double-Hybrid DFT? | Journal of Chemical Theory and Computation
Fundamentals of the Analysis Tools | SpringerLink
Running Gaussian 03 Byun, Jae Duk Lim, Seok Ho. - ppt video online download
Assessing the Accuracy of Various Ab Initio Methods for Geometries and Excitation Energies of Retinal Chromophore Minimal Model by Comparison with CASPT3 Results | Journal of Chemical Theory and Computation
The Correlation Consistent Composite Approach (ccCA): Efficient and Pan-Periodic Kinetics and Thermodynamics
MP2, CCSD(T), and Density Functional Theory Study of the 2-Butyl Cation: New Insight into the Methyl- and Hydrogen-Bridged Structures | The Journal of Physical Chemistry A
Model Chemistries
Can Spin-Component Scaled MP2 Achieve kJ/mol Accuracy for Cohesive Energies of Molecular Crystals? | The Journal of Physical Chemistry Letters
Optimized geometrical parameters (bond lengths (R) and bond angles (A)) | Download Scientific Diagram
MOLPRO
Spontaneous elimination of halides from β-halo carbanions upon geometry optimizations: Computational predictions of the outcomes from elimination reactions proceeding via an E1cb-Like mechanism - ScienceDirect
Full article: Can G4-like composite Ab Initio methods accurately predict vibrational harmonic frequencies?
MP2, CCSD(T), and Density Functional Theory Study of the 2-Butyl Cation: New Insight into the Methyl- and Hydrogen-Bridged Structures | The Journal of Physical Chemistry A
Linear polarizabilities and second hyperpolarizabilities of streptocyanines: Results from broken‐Symmetry DFT and new CCSD(T) benchmarks - Xu - 2018 - Journal of Computational Chemistry - Wiley Online Library
B3LYP/AVDZ and MP2/AVDZ optimized geometries; the main parameters are... | Download Scientific Diagram
Optimized geometries of C 6 H 5 CCHÁ Á ÁH 2 S at MP2/aug-cc-pVDZ level. | Download Scientific Diagram
Canonical and DLPNO-Based Composite Wavefunction Methods Parametrized against Large and Chemically Diverse Training Sets. 2: Correlation-Consistent Basis Sets, Core-Valence Correlation, and F12 Alternatives. - Abstract - Europe PMC
Coupled Cluster Benchmark of New DFT and Local Correlation Methods: Mechanisms of Hydroarylation and Oxidative Coupling Catalyzed by Ru(II, III) Chloride Carbonyls | The Journal of Physical Chemistry A
Difference in CCSD/aug-cc-pwCVTZ(-PP) SP energies on... | Download Scientific Diagram
Quantum Chemistry Composite Methods: Most Up-to-Date Encyclopedia, News & Reviews
Intermolecular potential energy surface for CS2 dimer - Farrokhpour - 2011 - Journal of Computational Chemistry - Wiley Online Library
MP2, CCSD(T), and Density Functional Theory Study of the 2-Butyl Cation: New Insight into the Methyl- and Hydrogen-Bridged Structures | The Journal of Physical Chemistry A
Copyright © , Gaussian, Inc. Chemistry 6440 / 7440 Geometry Optimization. - ppt download
Combined FTIR/Raman spectroscopic studies and ab initio electronic structure calculations of Dithiothreitol - ScienceDirect
Scaled MP3 Non‐Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data - Pitoňák - 2009 - ChemPhysChem - Wiley Online Library
Pro®le diagrams of the di erence electron density distribution ¢»…r † ˆ... | Download Scientific Diagram
