Gaussian provides the ability to pass in custom molecular orbital coefficients using Guess=CARDS. However, it is not clear exactly where the coefficients should be placed. Are they placed in a separate file and then passed to Gaussian with the input script or are they appended to the end of the input script some how? If they are passed in as a second file, how is this done, using redirection?
Hello,
Pasting 'Guess=Cards' data at the end of input (.com or .gjf) file should work. You can check example files (provided with Gaussian) for more detail.
Just go to the folder where Gaussian is installed> go to 'tests' folder> then enter the 'com' folder. (path:$g16root/g16/tests/com or $g09root/g09/tests/com). Inside the com folder there are many example files with 'Guess=Cards' input. Check those. e.g., Test0088, Test0162,Test0300,Test0304,Test0815 etc. A full list of the test jobs is given here(https://gist.github.com/platinhom/c9a6baee3c611d4b22b84f61368c79e6)
Alternatively simialr testfiles for G03 is also available here: https://www.cup.uni-muenchen.de/ch/compchem/testindex.html
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