MOLPRO

20 THE CI PROGRAM 160
ZERO:
THRDLP:
PNORM:
PRINTCI:
INTEG:
ENERGY:
COEFF:
SPARSE:
EQUAL:
numerical zero
delete pairs if eigenvalue of overlap matrix is smaller than this
threshold.
delete pair if its norm is smaller than this threshold (all pairs
are normalized to one for a closed shell case).
print CI coefficients which are larger than this value.
omit two-electron integrals which are smaller than this value.
convergence threshold for energy; see also: ACCU card.
convergence threshold for coefficients; see also: ACCU card.
omit coefficient changes which are smaller than this value.
set values in the internal vector and the diagonal elements equal
if they differ by less than this value. Useful for keeping track
of symmetry.
20.5 Print options
PRINT,code1=value,code2=value,...
Print options. Generally, the value determines how much intermediate information is printed.
value=-1 means no print (default for all codes). In some of the cases listed below the specification
of higher values will generate even more output than described. The equal signs and
zeros may be omitted. All codes may be truncated to three characters. The following codes are
allowed (max 7 per card):
ORBITALS:
JOP=0:
JOP=1:
JOP=2:
KOP:
KCP=0:
KCP=1:
KCP=2:
DM=0:
DM=1:
DM=2:
FPP=0:
FPP=1:
FPP=2:
CP=0:
CP=1:
CP=2:
CP=3:
print orbitals
print operator list
print coulomb operators in MO basis
print coulomb operators in AO and MO basis
as JOP for internal exchange operators
print paging information for CIKEXT
print external exchange operators in MO basis
print operators in AO and MO basis
print paging information for CIDIMA
print density matrix in MO basis
print density matrix in AO and MO basis
print energy denominators for pairs
in addition, print diagonal coupling coefficients in orthogonal
basis.
print operators FPP
print update information for pairs in each iteration
print pair matrix updates (MO basis)
in addition print pair matrices (MO basis)
print CP in AO basis (in CIKEXT)