Abstract

Two alternative methods of physically justified adaptation of the initial STO basis set have been suggested for ab initio calculations of molecular electric properties. These have been based either on consideration of the basis set dependence on the external electric field strength or on its extension. Dipole moment and polarizability test calculations of tenelectron hydride molecules have demonstrated the effectiveness and economy of the approaches suggested.

Full Text
Paper version not known

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call

Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.