Mocoeffs

From cclib

mocoeffs is a list of rank 2 arrays containing the molecular orbital coefficients. The list is of length 1 for restricted calculations, but length 2 for unrestricted calculations. For the array(s) in the list, the first axis corresponds to molecular orbitals, and the second corresponds to basis functions.

Examples

mocoeffs[0][2,5] -- The coefficient of the 6th basis function of the 3rd alpha molecular orbital

mocoeffs[1][:,0] -- An array of the 1st basis function coefficients for the every beta molecular orbital

Note: For restricted calculation, mocoeffs is still a list, but it only contains a single rank 2 array so you access the matrix with mocoeffs[0].

Notes

• GAMESS UK - need to use FORMAT HIGH if you want information on all of the eigenvalues to be available (see the manual for more info). Unfortunately, for unrestricted calculations FORMAT HIGH does not increase the number of orbitals for which the molecular orbital coefficents are printed. Note that there may be more orbital information on the alpha orbitals compared to the beta orbitals, and as a result, the extra beta molecular orbital coefficients for which information is not available will be padded out with zeros.