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COMMENT
"Job block 3:
MOLECULE
SO2
PESN
1
DLVL_INT
2
DLVL_CART
2
PRINT_DERIV_INT
True
use of INTERNAL"
PRINT_DERIV_CART True
INTERNAL bohr
1
BL
3.0
2
BL
2.0
3
BA
100.0
END
# in the INTERNAL block only the first and last column are read. It is not necessary
# to specify internal types, but it is convenient.
# Internals must be specified using BL, BA, DA, OOP1, or OOP2 types,
# and all angular coordinates must be given in degrees.
# So, even if the force-field is saved in {Morse,CosBA,SinDA} coordinate system,
# the geometry must be specified in {BL,BA,DA} coordinate system
# You don’t have to use all of the internals to constrain the geometry, which is why END is necessary.
@@@
# The INTERNAL block can also read from file.
# If you are only interested in obtaining the least-squares fitted Cartesian coordinates,
# setting DLVL_INT to -1 will exit before derivative calculations
COMMENT
"Job block 4:
MOLECULE
SO2
PESN
1
DLVL_INT
-1
use of COORDS_INT_FILE"
COORDS_CART_FILE geom_SO2.cart
COORDS_INT_FILE
geom_SO2.int
27