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
Quantum Chemistry Composite Methods: Most Up-to-Date Encyclopedia, News & Reviews
B3LYP/AVDZ and MP2/AVDZ optimized geometries; the main parameters are... | Download Scientific Diagram
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
Fundamentals of the Analysis Tools | SpringerLink
The Correlation Consistent Composite Approach (ccCA): Efficient and Pan-Periodic Kinetics and Thermodynamics
MOLPRO
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Geometry optimization (OPTG) [Molpro manual]
Difference in CCSD/aug-cc-pwCVTZ(-PP) SP energies on... | Download Scientific Diagram
The IVO-CASCI ͑ ᭺ ͒ , IVO-MRMP ͑ ϩ ͒ , MRMP ͑ ൺ ͒ CCSD ͑ ء ͒ , and...
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
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
![Geometry optimization (OPTG) [Molpro manual]](https://www.molpro.net/manual/lib/exe/fetch.php?w=500&tok=ebe050&media=hcn_dist.svg "Geometry optimization (OPTG) [Molpro manual]")
Geometry optimization (OPTG) [Molpro manual]
Full article: Can G4-like composite Ab Initio methods accurately predict vibrational harmonic frequencies?
arXiv:1808.02799v2 [physics.chem-ph] 9 Aug 2018
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
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
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
Scaled MP3 Non‐Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data - Pitoňák - 2009 - ChemPhysChem - Wiley Online Library
Assessment of CCSD(T), MP2, and DFT methods for the calculations of structures and interaction energies of the peptide backbone with water molecules - ScienceDirect
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
Optimized geometrical parameters (bond lengths (R) and bond angles (A)) | Download Scientific Diagram
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
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
Can Spin-Component Scaled MP2 Achieve kJ/mol Accuracy for Cohesive Energies of Molecular Crystals? | The Journal of Physical Chemistry Letters
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
