Gaussian 03 Online Manual
This method keyword requests that the dipole electric field polarizabilities (and hyperpolarizabilities, if possible) be computed. No geometry change or derivatives are implied, but this keyword may be combined in the same job with numerical differentiation of forces by specifying both Freq and Polar in the route section. Freq and Polar may not be combined for methods lacking analytic gradients (MP4(SDTQ), QCISD(T), CCSD(T), BD, and so on). Note that Polar is done by default when second derivatives are computed analytically.
Normally, polarizabilities and hyperpolarizabilities are computed using static frequencies. However, frequency-dependent polarizabilities and hyperpolarizabilities [220,221,222,224,225] may be computed by including CPHF=RdFreq in the route section and specifying the desired frequency in the input file.
Polarizabilities and hyperpolarizabilities will be automatically computed for HF and MP2. Polar will compute polarizabilities only, and Polar=EnOnly will produce both polarizabilities and hyperpolarizabilities for CIS, MP2, MP3, MP4(SDQ), CID, CISD, CCD, CCSD, QCISD, CASSCF and DFT methods. Polar will produce only polarizabilities for all other methods (for which no analytic derivatives are available, making EnOnly the default). Note that Polar is not available for any semi-empirical method.
Frequency-Dependent Properties. The following job will compute frequency-dependent polarizabilities and hyperpolarizabilities using ω=0.1 Hartrees:
# Polar CPHF=RdFreq HF/6-31G(d) Frequency-dependent calculation: w=0.1 Molecule specification 0.1
Performing a frequency-dependent Polar calculation results in the results for the specified frequency following those for the static case within the output. For example, here are the polarizability values for a frequency-dependent job (ω=0.1 Hartree):
SCF Polarizabilityfor W= 0.000000: 1 2 3 1 0.482729D+01 2 0.000000D+00 0.112001D+02 3 0.000000D+00 0.000000D+00 0.165696D+02 Isotropic polarizability for W= 0.000000 10.87 Bohr**3 SCF Polarizability for W= 0.100000: 1 2 3 1 0.491893D+01 2 0.000000D+00 0.115663D+02 3 0.000000D+00 0.000000D+00 0.171826D+02 Isotropic polarizability for W= 0.100000 11.22 Bohr**3.
A static polarizability calculation would include only the first section. Similar output follows for hyperpolarizabilities and additional properties.
Optical Rotations. Here is the key part of the output for optical rotations jobs (OptRot option). In this case, we have performed a frequency-dependant calculation by including CPHF=RdFreq in the route section and specified a frequency of 500 nm:
w= 0.000000 a.u., Optical Rotation Beta= 1.2384 au. Molar Mass = 74.4103 grams/mole,[Alpha]D = 643.30 deg. G' tensor for W= 0.091127: -27.88112715 8.27183975 58.48555729 -7.74920313 9.64293589 28.50024234 -14.62301919 4.52918305 10.26760578 w= 0.091127 a.u., Optical Rotation Beta= 2.6569 au. Molar Mass = 74.4103 grams/mole, [Alpha] ( 5000.0 A) = 1917.10 deg.
The static results are listed first in the output (ω=0.0), followed by those for the specified frequency. The specific rotation value is highlighted in the output.