Module 2 : Ab inito methods and applications
Chapter 21 : Density Functional Theory and Property Calculation
 
Note that in ‘CONTRL’ group, keyword ‘DFTYP=B3LYP’ is added for DFT calculations with B3LYP hybrid functional, in which B3 refers to exchange functional combining Becke + Slater + HF exchange and LYP refers to Lee-Yang-Parr correlation functional. With the same geometrical ‘INPUT’ parameters, the final optimized geometry and energy components of neutral H2O molecule are as follows.
*****EQUILIBRIUM GEOMETRY LOCATED*****
 
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM
CHARGE
X
Y
Z
----------------------------------------------------------
O 8.0 -0.0000000117 -0.0665358838 0.0000000000
H 1.0 0.7696177999 0.5164869335 0.0000000000
H 1.0 -0.7696177882 0.5164869242 0.0000000000  
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
O
H
1
0.9655191
H
1
0.9655191
2
105.7086105