AFIRサンプル

Specific keywords of Gaussian program linking to GRRM17

- It is supposed that the GRRM programs can be connected to Gaussian programs when you have installed both programs in one computer. What are the commands from the Gaussian program that the GRRM is able to understand in the command line (the line that starts with the # symbol. For example, can I write in this line IOp commands, can I specify implicit solvent such as scrf=PCM, change from Cartesian functions or pure functions (for example, 5d or 6d), What about the command that have and impact (or are needed) for the extra input (which you call GauInpB)  to work? 
In the AFIR manual (“Options for Gaussian 03/09/16”)(
https://afir.sci.hokudai.ac.jp/documents/manual/43), there's only the example of the basis set with GenECP but that's it, there's no information regarding the other options such as SCRF or IOP keywords. Thank you.

  • Re:
    Satoshi Maeda

    You can put SCRF, SCF, GRID, and so on as follows:

    # MIN/B3LYP/D95V(d) SCRF=(CPCM,Solvent=Water) SCF=TIGHT INT(GRID=FINE)

    The sentence after "# MIN/" will be copied to G03/09/16 inputs.