Input from a gaussian checkpoint file

Gaussian is a well known ab initio program used for calculating wavefunctiond and properties in the gaussian basis set expansion formalism.

Before you can run this calculation, you must run Gaussian using the FChk option to produce an ASCII checkpoint file called Test.FChk by default. You can rename this file to anyuthing you like, but in the example below which merely reads the information, we used the original name.

We have only performed a put operation, but many other operations can be performed, as if the calculations done in Gaussian had been run in TONTO.

Note: Since TONTO can only hold one density matrix in its memory at any given time, at the moment only the SCF density matrix is inputted into TONTO from the Test.Fchk file. If you want to inpu other density matrices, you may have to manually alter the Test.Fchk file by over-writing the SCF density matrix with the one you actually need, e.g. the MP2 relaxed density matrix or the QCISD relaxed density matrix.

{
   read_g94_checkpoint_file Test.FChk

   put
   
}