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

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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

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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
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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