SD: analytical 2nd derivatives

This documentation is based on an original version by S.K. Wolff, who is the main author of the present implementation [11]. The implementation heavily uses earlier work from the Calgary group [12,13].

Introduction
Input options for second derivatives program
CALC
PRINT
OPTIONS
MAX_CPKS_ITERATIONS
CHECK_CPKS_FROM_ITERATION
U1_ACCURACY
SAVE_FINAL_U1_TO_FILE
IO_U1_TO_FILE
DEBUG

 

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