Hyper-QCC uses the rotational invariance concept combined with the mixed spherical–Cartesian formalism to estimate the total HRS. In this type of formalism, the orientationally averaged first-order hyperpolarizability is expressed by an equation in which the molecular tensor (symmetric 3rd-rank tensor) is decomposed as the sum of a dipolar and an octupolar tensorial form.
Hyper-QCC will be freely distributed and can estimate the final theoretical values for the static and dynamic first-order hyperpolarizabilities quickly and reliably.
Hyper-QCC is available for Windows and Mac OS.
You need to have a valid Gaussian license
The .log file that will be post-processed is a Gaussian program-package output file provided by version 9 or 16. The molecular structure to be investigated must be firstly optimized, and then the first-order molecular hyperpolarizability tensor components must be calculated.
Download the Hyper-QCC software
To get a fast and reliable prediction of the ability of the molecular structure to generate the second harmonic generation, you must download the Hyper-QCC software. In order to receive the download instructions, you must fill out the form below.
Open the Gaussian .log file with Hyper-QCC
After steps #1 and #2, you can now open the .log file with the calculated components of the first-order molecular hyperpolarizability and get the full result in a matter of seconds.
Next software generation
A future version of Hyper-QCC will also be able to open .log files from MOPAC, a free but less powerful quantum-chemical calculation software, compared with Gaussian. Until then, please enjoy the version that works with Gaussian 9 or 16.