PARALLEL COMPUTATION OF 2ND DERIVATIVES OF RHF ENERGY ON DISTRIBUTED-MEMORY COMPUTERS

A parallel implementation of the computation of RHF energy second deri vatives with respect to the nuclear coordinates is described. The algo rithm and organization of the code are described in detail on the most computationally demanding steps with special emphasis on the integral transformation code. Key features of the proposed algorithm are its l arge degree of concurrency, Limited interprocessor communication, and critical memory needs distributed over the processors. The cpu times a nd computer and network resources used are reported and discussed for a few examples. (C) 1997 by John Wiley & Sons, Inc.