ORB_RESP_SOLVER


The algorithm will be used for solving the orbital-response equations. The LINEQ option create the MO Hessian and solve the simultaneous linear equations with method choosen by the LINEQ_SOLVER option. The PCG option does not create the MO Hessian explicitly, instead it solves the simultaneous equations iteratively with the preconditioned conjugate gradient method.

  • Type: string
  • Possible Values: PCG, LINEQ
  • Default: PCG