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

 1 2 1.0 3 1.0 4 1.0

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

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