Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
Illustration depicting two boundary atoms () represented by projected hybrid orbitals (PHO). Orbitals in brown are actively included in the self-consistent-filed (SCF) optimization of the “QM” subsystem in circle, and orbitals in blue are auxiliary orbitals that vary following geometry changes but are not optimized in the SCF procedure.
