$GUGDIA group (relevant for GUGA -CI- or -MCSCF-) This group provides control over the Davidson method diagonalization step. NSTATE = Number of CI states to be found, including the ground state. (default=1, ground state only.) You can solve for any number of states, but only 100 can be saved for subsequent sections, such as state averaging. See IROOT in $GUGDM/$GUGDM2. PRTTOL = Printout tolerance for CI coefficients (default = 0.05) MXXPAN = Maximum no. of expansion basis vectors used before the expansion basis is truncated. (default=30) ITERMX = Maximum number of iterations (default=50) CVGTOL = Convergence criterion for Davidson eigenvector routine. This value is proportional to the accuracy of the coefficients of the eigenvector(s) found. The energy accuracy is proportional to its square. (default=1.0d-5, but 1E-6 if gradients, MPLEVL, CITYP, or FMO selected). NWORD = Number of words of fast memory to use in this step. A value of zero results in the use of all available memory. (default = 0) MAXHAM = specifies dimension of Hamiltonian to try to store in memory. The default is to use all remaining memory to store this matrix in memory, if it fits, to reduce disk I/O to a minimum. MAXDIA = maximum dimension of Hamiltonian to send to an incore diagonalization. If the number of CSFs is bigger than MAXDIA, an iterative Davidson procedure is invoked. Default=100 NIMPRV = Maximum no. of eigenvectors to be improved every iteration. (default = nstate) NSELCT = Determines initial guess to eigenvectors. = 0 -> Unit vectors corresponding to the NSTATE lowest diagonal elements and any diagonal elements within SELTHR of them. (default) < 0 -> First abs(NSELCT) unit vectors. > 0 -> use NSELCT unit vectors corresponding to the NSELCT lowest diagonal elements. SELTHR = Guess selection threshold when NSELCT=0. (default=0.01) NEXTRA = Number of extra expansion basis vectors to be included on the first iteration. NEXTRA is decremented by one each iteration. This may be useful in "capturing" vectors for higher states. (default=5) On AXP processors, enter as 0 to avoid core dumps. KPRINT = Print flag bit vector used when NPFLG(4)=1 in $CIINP. (default=8) value 1 bit 0 print final eigenvalues value 2 bit 1 print final tolerances value 4 bit 2 print eigenvalues and tolerances at each truncation value 8 bit 3 print eigenvalues every iteration value 16 bit 4 print tolerances every iteration Inputs for a multireference Davidson correction, in case the orbitals are from a MCSCF. NREF = number of CSFs in the MCSCF (full CI) job. EREF = the energy of the MCSCF reference. ========================================================== ==========================================================

generated on 7/7/2017