Hello all,
I am having a problem performing a constraint optimization where I am constraining a heavy atom torsion angle. The calculations run to completion for when I constrain my torsion (atoms 1, at 30, 60, 90, 120, 150 and 180 degrees, but not for 0 degrees. At 0 degree I obtain the following error message:
Previous internal coordinate definitions found.
The INTCO_EXCEPTion handler:
Format of dihedral entry is "D atom_1 atom_2 atom_3 atom_4 (eq_val)"
Dynamic level is 0.
exc.g_really_quit() is 0.
The job does produce a filename.intco, which contains the following line:
D 1 5 18 17 0.00000
Here is my input for 0 degrees
#########################
memory 30 Gb
molecule molecule_01 {
0 1
C -0.27400 -3.10800 -0.68800
H -0.72800 -2.72800 -1.60200
H -0.58500 -4.14400 -0.55600
H 0.80700 -3.08900 -0.82200
C -0.67900 -2.24600 0.50900
H -0.23900 -2.65400 1.42000
H -1.76100 -2.29000 0.64000
C 0.88500 -1.09100 -1.97600
H 1.91800 -1.43300 -1.90000
H 0.80600 -0.47200 -2.86900
H 0.25600 -1.96700 -2.12000
C 0.08200 2.67300 1.79600
H -0.44500 3.46700 1.26700
H 1.08500 3.03200 2.02200
H -0.43300 2.49800 2.73800
S 0.85500 1.31900 -0.54600
C 0.45700 -0.34700 -0.75200
C -0.23500 -0.82300 0.34700
C -0.42100 0.17900 1.33500
H -0.94600 0.01000 2.26500
C 0.11100 1.40500 1.00500
}
set globals {
reference rhf
g_convergence qchem
basis cc-pvtz
freeze_core true
}
set optking {
fixed_dihedral = ("
1 5 18 17 30.0
")
}
optimize(‘mp2’)
#########################
I have tried to solve this in a variety of ways, but for the life of me I can not get this to run. Any suggestions would be appreciated.
Bests,
Karl