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$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.
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generated on 7/7/2017