27 The MRCC program of M. Kallay (MRCC)

An interface exists to use the MRCC program of M. Kallay and J. Gauss within Molpro. The license and source code of the MRCC program must be obtained from Mihaly Kallay http://www.mrcc.hu/. Currently, only single reference methods with RHF reference functions are supported. Perturbative methods and CCn methods are only available for closed-shell. Furthermore, only serial execution is supported under MOLPRO, i.e. the mpp version cannot be used.



Subsections

molpro@molpro.net 2018-10-21