Erratum: “Intermolecular potential energy surface and second virial coefficients for the water–CO2 dimer” [J. Chem. Phys. 134, 134309 (2011)]

Intermolecular potential energy surface and second virial coefficients for the water-CO2 dimer.

A five-dimensional potential energy surface is calculated for the interaction of water and CO(2), using second-order Møller-Plesset perturbation theory and coupled-cluster theory with single, double, and perturbative triple excitations. The correlation energy component of the potential energy surface is corrected for basis set incompleteness. In agreement with previous studies, the most negativ...

Erratum: "Virial coefficients and demixing in the Asakura-Oosawa model" [J. Chem. Phys. 142, 014902 (2015)].

Ab initio study of the second virial coefficient protein — protein on the basis of intermolecular potential energy surface

Intermolecular potential energy surface (IPS) for protein — protein has been examined using RHF, DFT-B3LYPand MP2 levels of theory with 6-31G, 6-31G* basis sets. A number of basis sets were used in order to evaluatethe basis set effects, at all three levels of theory, basis sets has significant effects on the calculated potentialenergy curves (including position, depth and width of the potentia...

Ab initio potential energy surface and second virial coefficient for Asp-His-Ser trimer

HF level of ab initio calculations with basis-set 6-31G including full counterpoise correction hasbeen applied to compute the AspHis potential with the Ser and HisSer potential with the Asp inAspHisSer trimer. The potential energy surface has a minimum of -16.765 kcal/mol in R1=1.912nm and R2=2.719 nm. The optimum computed curves for two interactions were fitted withintermolecular pair potentia...

Theoretical study of intermolecular potential energy and second virial coefficient in the mixtures of CH4 and H2CO gases

To get a mole of a gas, it is necessary to calculate the intermolecular interaction. Theseintermolecular interactions can be depicted by drawing the potential energy of a pair molecule inrelation to the distance. The intermolecular potential energy surface in the mixtures of CH4-H2COgases from ab initio calculations has been explored. In ab initio calculations the basis setsuperposition error (...