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14.2 Imported hamiltonian

It is possible to import the second-quantised hamiltonian completely from outside MOLPRO. In order to do so, it is necessary to set up a job that simulates the desired calculation by having a basis set of exactly the same dimensions as the one to be imported. One can then import the hamiltonian using the command

HAMILTONIAN,filename

filename is the name of a file that contains the hamiltonian in FCIDUMP format, which can be produced using Molpro's {FCI;DUMP} facility, or by another method.

Note that this facility is fragile, and is limited to energy-only calculations. Attempts to calculate gradients or other properties will inevitably fail. At present, the implementation does not support the use of point-group symmetry.


molpro@molpro.net 2017-12-13