Connections between the accuracy of rotational constants and equilibrium molecular structures
C Puzzarini, JF Stanton - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
Rotational spectroscopy is the technique of choice for investigating molecular structures in
the gas phase. Indeed, rotational constants are strongly connected to the geometry of the …
the gas phase. Indeed, rotational constants are strongly connected to the geometry of the …
Accuracy and interpretability: The devil and the holy grail. New routes across old boundaries in computational spectroscopy
The past decade has witnessed an increasing interaction between experiment and theory in
the field of molecular spectroscopy. On the computational side, ongoing developments of …
the field of molecular spectroscopy. On the computational side, ongoing developments of …
Coupled-cluster techniques for computational chemistry: The CFOUR program package
An up-to-date overview of the CFOUR program system is given. After providing a brief
outline of the evolution of the program since its inception in 1989, a comprehensive …
outline of the evolution of the program since its inception in 1989, a comprehensive …
Multiconfiguration self-consistent field and multireference configuration interaction methods and applications
The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
Basis-set convergence of correlated calculations on water
The basis-set convergence of the electronic correlation energy in the water molecule is
investigated at the second-order Mo/ller–Plesset level and at the coupled-cluster singles …
investigated at the second-order Mo/ller–Plesset level and at the coupled-cluster singles …
Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties
DE Woon, TH Dunning Jr - The Journal of chemical physics, 1994 - pubs.aip.org
An accurate description of the electrical properties of atoms and molecules is critical for
quantitative predictions of the nonlinear properties of molecules and of long‐range atomic …
quantitative predictions of the nonlinear properties of molecules and of long‐range atomic …
Gaussian-4 theory
LA Curtiss, PC Redfern, K Raghavachari - The Journal of chemical …, 2007 - pubs.aip.org
The Gaussian-4 theory (G4 theory) for the calculation of energies of compounds containing
first-(Li–F), second-(Na–Cl), and third-row main group (K, Ca, and Ga–Kr) atoms is …
first-(Li–F), second-(Na–Cl), and third-row main group (K, Ca, and Ga–Kr) atoms is …
Use of approximate integrals in ab initio theory. An application in MP2 energy calculations
M Feyereisen, G Fitzgerald, A Komornicki - Chemical physics letters, 1993 - Elsevier
We use the resolution of the identify (RI) as convenient way to replace the use of four-index-
two-electron integrals with linear combinations of three-index integrals. The method is …
two-electron integrals with linear combinations of three-index integrals. The method is …
Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton
AK Wilson, DE Woon, KA Peterson… - The Journal of chemical …, 1999 - pubs.aip.org
Valence correlation consistent and augmented correlation consistent basis sets have been
determined for the third row, main group atoms gallium through krypton. The methodology …
determined for the third row, main group atoms gallium through krypton. The methodology …
A complete basis set model chemistry. V. Extensions to six or more heavy atoms
JW Ochterski, GA Petersson… - The Journal of chemical …, 1996 - pubs.aip.org
The major source of error in most ab initio calculations of molecular energies is the
truncation of the one‐electron basis set. Extrapolation to the complete basis set second …
truncation of the one‐electron basis set. Extrapolation to the complete basis set second …