Example of a possible TCPB bug.

Description

Within the server directory, there are three jobs. Two of them correspond to the python scripts with_charges.py and no_charges.py. The other directory, job_TC_file_mode, is the same as job_with_charges, but called TeraChem in file mode and not with TCPB.

Results

Energies

The final energies for all three jobs are as follows:

job_with_charges/tc.out:  FINAL ENERGY: -76.3434353532 a.u.
job_no_charges/tc.out:    FINAL ENERGY: -76.3434353532 a.u.
job_TC_file_mode/tc.out:  FINAL ENERGY: -76.4700644036 a.u.

MM Dipole Moment

Notice that job_TC_file_mode recoginizes the poitn charge file charges.xyz being read and even prints out vdW parameters.

point charges coordinates file: charges.xyz
...
...
**********************************************************
*** WARNING! USING DEFAULT VDW PARAMETERS FOR QM ATOMS ***
**********************************************************
   TYPE       SIGMA       EPSILON
     O      1.770000      0.152100
     H      1.320000      0.022000
     H      1.320000      0.022000

The MM dipole moment at the end of the output file, however, is zero:

MM  DIPOLE MOMENT: {0.000000, 0.000000, 0.000000} (|D| = 0.000000) DEBYE

where as the dipole moment printed at the end of the job_TC_file_mode job is

MM  DIPOLE MOMENT: {1.332779, 0.600885, 0.111315} (|D| = 1.466204) DEBYE