Dipole Derivative, Polarizability Derivative, And Vibrational Polarizability Contribution Output From Gaussian09 With IOp(7/33)Thursday, August 30th, 2012
For those itching for polarizability derivative orientation information and wondering where it is when you ask for it… what’s included below is a combination of a few points in one, specifically pointing out that the IOp options are not just “another part” of the Gaussian input file (with the IOp Overlays currently linked HERE).
The problem I realized after an email from Gaussian HQ was that, as was the case for the KMLYP density functional call discussed in previous posts about -annulene, “opt” and “freq” keyword combinations are seen as two distinct runs in Gaussian that don’t pass the IOp information along (and, admittedly, I should have remembered that). Specifically, the additional print-out for the polarizability info is called by IOp(7/33=3).
What I provide below is a two-in-one input file that saves you from having to run double-duty input files in the checkpoint file. This also serves as a template for those looking for examples of combining multi-step input files that include mixed basis sets (as many of the problems I’ve been emailed stem from carriage return issues more than anything else). Note that the input file is set to run Raman intensities and produce higher-precision (hpmodes) eigenvectors (so, if you just want to test this, remove the “raman”).
%chk=C4H5Cl_B3LYP_631Gdp_LanL2DZ_IR_Raman.chk #p scf=tight opt=tight b3lyp/GEN pseudo=read C4H5Cl_B3LYP_631Gdp_LanL2DZ_IR_Raman Opt 0 1 C -1.74671095 -0.64168298 0.00000000 H -1.53944096 -1.69141587 0.00000000 C -0.73010315 0.25446188 0.00000000 H -0.93737314 1.30419477 0.00000000 C 0.73010315 -0.25446188 0.00000000 H 0.93737314 -1.30419477 0.00000000 C 1.74671095 0.64168298 0.00000000 H 1.53944096 1.69141587 0.00000000 H -3.73526840 0.03531673 0.00000000 Cl 3.73526840 -0.03531673 0.00000000 C H 0 6-31G(d,p) **** Cl Lanl2DZ **** Cl Lanl2DZ --Link1-- %chk=C4H5Cl_B3LYP_631Gdp_LanL2DZ_IR_Raman.chk #p Geom=Check Guess=Read freq(raman,hpmodes) iop(7/33=3) C4H5Cl_B3LYP_631Gdp_LanL2DZ_IR_Raman Freq 0 1
Note the carriage return after the second “0 1”.
For the demo molecule above, additional print-out below.
Dipole derivatives wrt mode 1: 3.96988D-14 -1.15747D-14 -1.96904D-01 Polarizability derivatives wrt mode 1 1 2 3 1 0.000000D+00 0.000000D+00 0.206435D+00 2 0.000000D+00 0.000000D+00 0.143916D-01 3 0.206435D+00 0.143916D-01 0.000000D+00 Vibrational polarizability contributions from mode 1 0.0000000 0.0000000 0.0257731 IFr= 0 A012= 0.23D-23 0.77D+00 0.13D+00 Act= 0.90D+00 DepolP= 0.75D+00 DepolU= 0.86D+00
Alternately, keep track of the checkpoint file.