Accurate potential energy curve and spectroscopic properties of S2(b1∑g+) via extrapolation to the complete basis set limit

2015 ◽  
Vol 90 (3) ◽  
pp. 035403 ◽  
Author(s):  
Lu-Lu Zhang ◽  
Jing Zhang ◽  
Qing-Tian Meng ◽  
Yu-Zhi Song
Keyword(s):  
Potential Energy ◽  
Potential Energy Curve ◽  
Spectroscopic Properties ◽  
Basis Set ◽  
Energy Curve ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Complete Basis Set Limit

scholarly journals Accurate global potential energy surface for the ground state of CH2+ by extrapolation to the complete basis set limit

RSC Advances ◽  
2018 ◽  
Vol 8 (25) ◽  
pp. 13635-13642 ◽  
Author(s):  
Lu Guo ◽  
Hongyu Ma ◽  
Lulu Zhang ◽  
Yuzhi Song ◽  
Yongqing Li
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ground State ◽  
Energy Surface ◽  
Correlation Energy ◽  
Basis Set ◽  
Basis Sets ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Complete Basis Set Limit

A full three-dimensional global potential energy surface is reported for the ground state of CH2+ by fitting accurate multireference configuration interaction energies calculated using aug-cc-pVQZ and aug-cc-pV5Z basis sets with extrapolation of the electron correlation energy to the complete basis set limit.

Sign in / Sign up

Export Citation Format

Share Document