Query: cceom
OS: debian
Section: 1
Format: Original Unix Latex Style Formatted with HTML and a Horizontal Scroll Bar
optking(1) optking(1) cceom - equation of motion coupled cluster energy program DESCRIPTION The program cceom calculates EOM-CCSD energies using a Davidson algorithm to solve for the right-hand eigenvectors of the CC Hamiltonian. COMMAND LINE ARGUMENTS After internal coordinates are detected or generated, optking will enter a run-time mode dependent on command line arguments. --dot_with_Lg - check the orthogonality of the excited right-hand eigenvector with - the ground state left eigenvector, lambda. cclambda must be run - first for this to work REFERENCES 1. The equation of motion coupled-cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties, J. F. Stanton and R. J. Bartlett, J. Chem. Phys. 98, 7029 (1993). EOM_REFERENCE = integer specifies the algorithm used by cceom. useful for debugging. also must currently be set to ROHF, if you want to get triplet excited states from a singlet ground state. The default is whatever "REFERENCE" is. STATES_PER_IRREP = array of integers specifies the number of states of each irreducible representation desired. For example, in C2v symmetry, (0 2 0 0) specifies two excited states of A2 symmetry to be solved, regardless of the symmetry of the ground state. PROP_SYM = integer specifies the symmetry of the state that should be used to compute properties. defaults to the last irrep for which states are requested. PROP_ROOT = integer specifies the number of the root (within its irrep) that should be used to compute properties. defaults to the highest root requested. EXCITATION_RANGE = excitation_range used to generate initial guesses. the larger the value, the more initial guesses are made in the Davidson algorithm. RESIDUAL_TOL = integer Davidson algorithm will converge until the norm of the residual vector is less than 10^(-integer). default if 4. EVAL_TOL = integer Davidson algorithm will converge until the change in the excitation energy is less than 10^(-integer). default if 6. Sept 2002 optking(1)