I have problems in calculating in steric energy of some molecules. The output file displays the following message:
mo_r_and_r2: g_xlm 8004150
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current input line :
58: task dft property
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In addition the calculation is extremely slow and I would like to run for a faster calculation. I thank if anyone has any suggestions on how to solve this problem.
Below is the input file:
title "teste cis, cc-pVDZ basis, SCF optimized geometry"
geometry noautoz units angstroms
H -0.036455 1.397604 0.933864
C 0.086644 0.318117 0.808643
C -0.546940 -1.706291 -0.552623
...............................and others.........................
end
basis
H library aug-cc-pvTZ
C library aug-cc-pvTZ
end
dft
grid xfine
xc b3lyp
steric
print kinetic_energy
decomp
ITERATIONS 1500
CONVERGENCE diis 4
direct
end
property
nbofile
end
task dft property
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