# # inpute file for test34 # # Test for the RotOrientAsym subroutine, using the generated information fron the photoionization from # the carbon 1s orbital of CH4 that is from the 1a_1 orbital. # # TestOut Label 'CH4 core ionization' LMax 20 # maximum l LMaxK 10 EMax 40.0 # maximum E IPot 290.84 # IPot, ionization potential Convert '$pt/test34.g09' 'gaussian' GetCro '$pt/test34.dat' FileName 'OrientAsymData' 'test34OrientAsymData.dat' 'REWIND' FileName 'OrientAsymGeom' 'test34OrientAsymGeom.dat' 'REWIND' FileName 'OrientAsymEig' 'test34OrientAsymEig.dat' 'REWIND' JMax 4 # maximum J for final state rotational quantum number. JPPMax 0 # maximum initial state rotational quantum number RotOrientAsym 4.35 '$pt/test34.dat' RotConstants 0.52891694E+01 0.52891694E+01 0.52891694E+01 JMax 4 JPPMax 2 RotOrientAsym 4.35 '$pt/test34.dat' RmDataRecord 'JMax' RmDataRecord 'RotConstants' LMaxK 5 JPPMax 2 RotOrientAsym 4.35 '$pt/test34.dat'