Molecular symmetry and closed‐shell SCF calculations. I ...
onlinelibrary.wiley.com › doi › absMarie‐Madeleine Rohmer, René Ernenwein, Michel Ulmschneider, Roland Wiest, Marc Benard, Ab initio SCF calculations on [V10O28]6−: A benchmark for the classical calculation and processing of molecular integrals on large Gaussian basis sets, International Journal of Quantum Chemistry, 10.1002/qua.560400603, 40, 6, (723-743), (2004).
Curricular Materials on the Chemistry of Pottery, Including ...
pubs.acs.org › doi › 10Dec 03, 2021 · One of the units in the new course explores the chemistry of pottery and includes curricular materials presented in three lessons and described here: (1) an introductory slideshow and a problem set that has students complete general stoichiometric and gas law calculations and examine SiO 2 specific gravity data, refractive index data, and phase ...
Computational and Theoretical Chemistry | Journal ...
www.sciencedirect.com › journal › computational-andAug 06, 2012 · Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter. Reports on new algorithms and comprehensive assessments of existing ones, and applications to new types of problems are especially welcome.
Taking Advantage of a Systematic Energy Non-linearity Error ...
pubs.acs.org › doi › 10Dec 07, 2021 · We present an approximate approach for the calculation of ionization potential (IP) and electron affinity (EA) by exploiting the complementary energy non-linearity errors for a species M and its one-electron-ionized counterpart (M+). Reasonable IPs and EAs are thus obtained by averaging the orbital energies of M and M+, even with a low-level method such as BLYP/6-31G(d). By combining the ...