Basis Set Dependency of Molecular Electronic Structures
نویسندگان
چکیده
منابع مشابه
Molecular and Electronic Structures of TiH3X Compounds
Electronic structure calculations, with a triple zeta plus polarization basis set and second-order perturbation theory, are used to predict the molecular and electronic structures for TiH3X compounds, with X = CH3, NH2, OH, SiH3, PHz, and SH. It is found that for the second-period substituents CH3, NHz, and OH the structures are similar to those of the corresponding silicon compounds. On the ot...
متن کاملInm-6: Molecular Genetic Basis of Infertility
Background: Sexual reproduction affords the stands for conserving genetic characteristics and sequentially, genetic inconsistency may influence the capability to imitate. Materials and Methods: Research was conducted by subject in PubMed and other databases. Results: A significant number of genotypes have been related with infertility phenotypes and evaluation of precise genes in humans and mod...
متن کاملBasis set construction for molecular electronic structure theory: natural orbital and Gauss-Slater basis for smooth pseudopotentials.
A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multiconfigurational self-consistent field calculation supplemented with primitive functions, chosen such that the asymptotics are appropriate for the potential of the system. Primitives are optimized for the homonuclear...
متن کاملMolecular Basis of α-Thalassemia in Iran
Alpha-thalassemia (α-thal) is probably the most prevalent monogenic condition in the world. Deletions are the most common types of mutations in α-thal, followed by point mutations and small insertion/deletion. In the context of national screening program for prevention of thalassemia and hemoglobinopathies in Iran, α-thal carriers have come to more attention. Therefore, the fr...
متن کاملMinimum data set for electronic health card of schizophrenia
Purpose: Having a clinical information system is a good solution for monitoring medical problems. This system is designed to improve the speed and accuracy of data management. The goal is to replace medical records with a clinical information system to support storing, processing and distributing data in all the sections of a healthcare center. The purpose of this research was to determine ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Bulletin of the Chemical Society of Japan
سال: 1986
ISSN: 0009-2673,1348-0634
DOI: 10.1246/bcsj.59.2729