Interface To MRCC
MRCC is a string-based many-body program written by Mihály Kállay (TU Budapest, Hungary). It is an automated software designed for electronic structure calculations of high complexity such as high-order coupled-cluster (CC) and configuration interaction (CI) methods, multi-reference CC approaches, CC energy derivatives and response functions. Its special feature, the use of strings of molecular orbital indices, enabled the development of tensor manipulation routines which are independent of the number of indices of the corresponding tensors, thus significantly simplifying the general implementation of quantum chemical methods.
Applying the automated tools of the program the following quantum chemistry models and techniques have been implemented so far:
The MRCC code is available from the author upon request. For more information see www.mrcc.hu.