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#1 Re: Quantum Chemistry » Gaussian 16 alternative for calculating first hyperpolarizability » 2024-01-03 14:16:47
I am having a problem because an error occurs when I try to open the file dimadi.xyz. If I remove the .xyz extension, it opens, but then I am unable to generate the graph on page 901 of your PDF.
#2 Re: Multiwfn and wavefunction analysis » SOS computation of dipole hyperpolarizabilities » 2020-11-12 17:51:49
I needed to calculate the SOS with non equilibrium salvation.
I used the following input:
%nosave
%nprocshared=40
%chk=g22_sos_bc.chk
%mem=40GB
#p cam-b3lyp/6-311++G(d,p) SCRF=(iefpcm,Solvent=dmso,NonEquilibrium=Save)
Solvente dmso
0 1
16 1.540108000 3.744434000 2.898043000
8 3.837623000 6.411342000 1.126905000
8 8.890953000 7.199642000 2.094155000
--link1--
%rwf=/Storage01/TempG09/clodoaldo/g22_sos_bc
%int=/Storage01/TempG09/clodoaldo/g22_sos_bc
%d2e=/Storage01/TempG09/clodoaldo/g22_sos_bc
%nosave
%nprocshared=40
%chk=g22_sos_bc.chk
%mem=40GB
#p cam-b3lyp/6-311++G(d,p) td=(nstates=300,root=1) IOp(9/40=5) Geom=Check Guess=Read SCRF=(iefpcm,Solvent=dmso,ExternalIteration,NonEquilibrium=Read)
Solvente dmso
0 1
but it works with 1500 states in multiwfn and not 300
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