scholarly article | Q13442814 |
P50 | author | Angela K. Wilson | Q56096 |
P2093 | author name string | Thomas R Cundari | |
Nathan J DeYonker | |||
P2860 | cites work | Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen | Q26778446 |
MP2 energy evaluation by direct methods | Q29014387 | ||
Gaussian-3 theory using reduced Mo/ller-Plesset order | Q29543031 | ||
Gaussian-3 (G3) theory for molecules containing first and second-row atoms | Q30051344 | ||
Applicability of the no-pair equation with free-particle projection operators to atomic and molecular structure calculations. | Q52430439 | ||
Quadratic configuration interaction. A general technique for determining electron correlation energies | Q56750190 | ||
Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds | Q56750573 | ||
Gaussian‐2 (G2) theory: Reduced basis set requirements | Q56983924 | ||
MC-QCISD: Multi-Coefficient Correlation Method Based on Quadratic Configuration Interaction with Single and Double Excitations | Q57402328 | ||
Multi-Coefficient Correlation Method for Quantum Chemistry | Q57402339 | ||
Relativistic all-electron molecular Hartree-Fock-Dirac-(Breit) calculations on CH4, SiH4, GeH4, SnH4, PbH4 | Q58738465 | ||
IUPAC Critical Evaluation of Thermochemical Properties of Selected Radicals. Part I | Q58738678 | ||
Assessment of W1 and W2 theories for the computation of electron affinities, ionization potentials, heats of formation, and proton affinities | Q58738760 | ||
Towards standard methods for benchmark quality ab initio thermochemistry—W1 and W2 theory | Q58738838 | ||
P433 | issue | 11 | |
P407 | language of work or name | English | Q1860 |
P304 | page(s) | 114104 | |
P577 | publication date | 2006-03-21 | |
P1433 | published in | Journal of Chemical Physics | Q900472 |
P1476 | title | The correlation consistent composite approach (ccCA): an alternative to the Gaussian-n methods | |
P478 | volume | 124 |
Q53256048 | A density functional for core-valence correlation energy. |
Q46069681 | Ab initio kinetics for decomposition/isomerization reactions of C2H5O radicals |
Q35881285 | Ab initio modeling of glycosyl torsions and anomeric effects in a model carbohydrate: 2-ethoxy tetrahydropyran. |
Q52728034 | Accurate alkynyl radical structures from density functional calculations without Hartree-Fock exchange. |
Q43413471 | Accurate and fast treatment of large molecular systems: Assessment of CEPA and pCCSD within the local pair natural orbital approximation |
Q58781597 | Accurate atomization energies from combining coupled-cluster computations with interference-corrected explicitly correlated second-order perturbation theory |
Q45331755 | Accurate prediction of enthalpies of formation for a large set of organic compounds |
Q93135840 | Accurate quantum chemical energies for 133 000 organic molecules |
Q46091677 | An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies |
Q49489389 | An exploding N-isocyanide reagent formally composed of anthracene, dinitrogen and a carbon atom |
Q54549419 | Composite electron propagator methods for calculating ionization energies. |
Q51616563 | Computation of potential energy surfaces with the multireference correlation consistent composite approach. |
Q38222647 | Computational electrochemistry: prediction of liquid-phase reduction potentials. |
Q44934444 | Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigation |
Q92941252 | Establishing Cost-Effective Computational Models for the Prediction of Lanthanoid Binding in [Ln(NO3)]2+ (with Ln = La to Lu) |
Q38666793 | Estimating the intrinsic limit of the Feller-Peterson-Dixon composite approach when applied to adiabatic ionization potentials in atoms and small molecules |
Q48838570 | Evaluation of composite schemes for CCSDT(Q) calculations of interaction energies of noncovalent complexes |
Q39505156 | Examining the heavy p-block with a pseudopotential-based composite method: atomic and molecular applications of rp-ccCA. |
Q28263240 | Explicitly correlated Wn theory: W1-F12 and W2-F12 |
Q58738513 | Explicitly correlated coupled cluster benchmarks with realistic-sized ligands for some late-transition metal reactions: basis sets convergence and performance of more approximate methods |
Q43785407 | Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets |
Q45963158 | First-principles high-pressure unreacted equation of state and heat of formation of crystal 2,6-diamino-3, 5-dinitropyrazine-1-oxide (LLM-105). |
Q30049002 | Further benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studies |
Q34602880 | High-order electron-correlation methods with scalar relativistic and spin-orbit corrections |
Q51233610 | Informatics-Based Energy Fitting Scheme for Correlation Energy at Complete Basis Set Limit. |
Q30363020 | Metal Ion Modeling Using Classical Mechanics |
Q51711707 | ONIOM-based QM:QM electronic embedding method using Löwdin atomic charges: energies and analytic gradients. |
Q82820664 | Oxidative addition of the Cα-Cβ bond in β-O-4 linkage of lignin to transition metals using a relativistic pseudopotential-based ccCA-ONIOM method |
Q28295762 | Performance of W4 theory for spectroscopic constants and electrical properties of small molecules |
Q46322317 | Prediction of the reduction potential in transition-metal containing complexes: How expensive? For what accuracy? |
Q46493464 | Relationship between Electron Affinity and Half-Wave Reduction Potential: A Theoretical Study on Cyclic Electron-Acceptor Compounds |
Q89460093 | SAMPL6 logP challenge: machine learning and quantum mechanical approaches |
Q44939514 | Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD(T)R12 model |
Q48932617 | Spin-component-scaled double hybrids: An extensive search for the best fifth-rung functionals blending DFT and perturbation theory |
Q51629113 | The correlation-consistent composite approach: application to the G3/99 test set. |
Q82262180 | The importance of secondary structure in determining CO2-protein binding patterns |
Q28276202 | Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled? |
Q48181196 | W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods. |