Using pseudo-potentials
Optimization of GaBr3 at B3LYP/LANL2DZ level of DFT calculation
Example of input file:
%chk=TH_gabr3_lanl2dz_symm.chk
%mem=4GB
%nprocs=4
#p opt freq b3lyp/lanl2dz geom=connectivity integral=grid=ultrafine
Title Card Required
0 1
Ga -2.57922545 -0.66901407 0.00000000
Br -0.18922545 -0.66901407 0.00000000
Br -3.77422546 1.40078664 0.00000000
Br -3.77422546 -2.73881479 0.00000000
1 2 1.0 3 1.0 4 1.0
2
3
4
Optimized structure of GaBr3 using pseudo potential basis set of LANL2DZ
Summary
Filename = D:/Google Drive/Lecture Materials/MSc Computational Chemistry/Calculation file/TH_gabr3_lanl2dz_symm.log
Title Card Required
File Name = TH_gabr3_lanl2dz_symm
File Type = .log
Calculation Type = FREQ
Calculation Method = RB3LYP
Basis Set = LANL2DZ
Charge = 0
Spin = Singlet
E(RB3LYP) = -41.70082770 a.u.
RMS Gradient Norm = 0.00000016 a.u.
Imaginary Freq = 0
Dipole Moment = 0.0000 Debye
Point Group = D3H
Job cpu time: 0 days 0 hours 0 minutes 15.5 seconds.
Structural parameter
The bond distance of Ga-Br is 2.35018 A
The bond angle of Br-Ga-Br is 120 degree