Correlated Ab Initio Calculations: Tutorial and Assignments
m_modelchem
Scaled MP3 Non‐Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data - Pitoňák - 2009 - ChemPhysChem - Wiley Online Library
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
Double hybrid functionals and the π-system bond-length-alternation challenge: Rivalling accuracy of post-HF methods
CCCBDB Optimization Timings Graph
Scaled MP3 Non‐Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data - Pitoňák - 2009 - ChemPhysChem - Wiley Online Library
![Geometry optimization (OPTG) [Molpro manual]](https://www.molpro.net/manual/lib/exe/fetch.php?w=500&tok=a44c46&media=hcn_eopt.svg "Geometry optimization (OPTG) [Molpro manual]")
Geometry optimization (OPTG) [Molpro manual]
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
Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives | Journal of Chemical Theory and Computation
The results of the geometry optimization carried out at the CCSD(T)... | Download Scientific Diagram
Optimization of the Linear-Scaling Local Natural Orbital CCSD(T) Method: Improved Algorithm and Benchmark Applications | Journal of Chemical Theory and Computation
Resummation methods - Goodson - 2012 - WIREs Computational Molecular Science - Wiley Online Library
Efficient Amino Acid Conformer Search with Bayesian Optimization | Journal of Chemical Theory and Computation
Canonical and DLPNO-Based G4(MP2)XK-Inspired Composite Wave Function Methods Parametrized against Large and Chemically Diverse T
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Convergence of the total CCSD ͑ ᭡ ; ᭢ ͒ and CCSD ͑ T ͒ ͑ Ã ; ͒... | Download Scientific Diagram
Small Alcohols Revisited: CCSD(T) Relative Potential Energies for the Minima, First- and Second-Order Saddle Points, and Torsion-Coupled Surfaces | ACS Omega
![Comparative calculations for the A-frame molecules [S(MPH3)2] (M = Cu, Ag, Au) at levels up to CCSD(T) - ScienceDirect](https://ars.els-cdn.com/content/image/1-s2.0-S0009261405001806-gr2.jpg "Comparative calculations for the A-frame molecules [S(MPH3)2] (M = Cu, Ag, Au) at levels up to CCSD(T) - ScienceDirect")
Comparative calculations for the A-frame molecules [S(MPH3)2] (M = Cu, Ag, Au) at levels up to CCSD(T) - ScienceDirect
Canonical and DLPNO-Based Composite Wavefunction Methods Parametrized against Large and Chemically Diverse Training Sets. 2: Cor
Model Chemistries
Fundamentals of the Analysis Tools | SpringerLink
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
