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
arXiv:2308.06079v2 [physics.chem-ph] 22 Sep 2023
MP2.5 and MP2.X: Approaching CCSD(T) Quality Description of Noncovalent Interaction at the Cost of a Single CCSD Iteration - Sedlak - 2013 - ChemPhysChem - Wiley Online Library
Linear-Scaling Local Natural Orbital CCSD(T) Approach for Open-Shell Systems: Algorithms, Benchmarks, and Large-Scale Applications | Journal of Chemical Theory and Computation
Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT(Q)/CBS and analysis of DFT performance - Physical Chemistry Chemical Physics (RSC Publishing) DOI:10.1039/D2CP02234F
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
Approaching the Basis Set Limit of CCSD(T) Energies for Large Molecules with Local Natural Orbital Coupled-Cluster Methods | Journal of Chemical Theory and Computation
arXiv:1808.02799v2 [physics.chem-ph] 9 Aug 2018
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
Assessment of CCSD(T), MP2, and DFT methods for the calculations of structures and interaction energies of the peptide backbone with water molecules - ScienceDirect
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
Dependence of absolute Hartree±Fock energies, E(HF), second-order,... | Download Scientific Diagram
QCISD(T) - an overview | ScienceDirect Topics
![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]
Full article: Can G4-like composite Ab Initio methods accurately predict vibrational harmonic frequencies?
Approaching the Basis Set Limit of CCSD(T) Energies for Large Molecules with Local Natural Orbital Coupled-Cluster Methods | Journal of Chemical Theory and Computation
Pro®le diagrams of the di erence electron density distribution ¢»…r † ˆ... | Download Scientific Diagram
Optimized geometries of C 6 H 5 CCHÁ Á ÁH 2 S at MP2/aug-cc-pVDZ level. | Download Scientific Diagram
Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives | Journal of Chemical Theory and Computation
Scaled MP3 Non‐Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data - Pitoňák - 2009 - ChemPhysChem - Wiley Online Library
MP2 and CCSD(T) potential energy curves for the T-shaped configuration... | Download Scientific Diagram
Scaled MP3 Non‐Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data - Pitoňák - 2009 - ChemPhysChem - Wiley Online Library
Optimized geometrical parameters (bond lengths (R) and bond angles (A)) | Download Scientific Diagram
Molecules | Free Full-Text | Molecular Understanding and Practical In Silico Catalyst Design in Computational Organocatalysis and Phase Transfer Catalysis—Challenges and Opportunities
Gaussian 16 Capabilities | Gaussian.com
