An Introduction to Basis Sets

 An Introduction to Basis Sets: 

 The "Holy Grail" of computational chemistry is the calculation of the molecular orbitals (MOs)for a given molecule. IF we can calculate the MOs for a molecule, THEN we can know lots of things about the molecule, including its: 

 •energy 

 •electron density 

 •electrostatic potential 

 •transition state (if any) 

 •frequency  

However, calculating MOs is not that easy. The computer, however, does this for us. But, you, the chemist, must tell the computer some information first. Input files for all of the major computational chemistry packages contain these three parts

 

http://tccl.snut.edu.cn/019.pdf