Calculating Molecular Coordinates and Intermolecular Geometry and Interaction

The programs are written in FORTRAN, and compiled by gfortran on windows 10.

Step 1. Convert atomic coordinates in cif using trcif.

Step 2. Copy the atomic coordinates and the lattice constants in at.dat to pcal8.dat. Add symmetry operations.

Step 3. Run pcal8. The output file at8.dat contains molecular coordinates, intermolecular geometry, and the 6-exp potentials.
Step 4. Run qcal8. The potential energy is calculated as a function of the dihedral angle.

See, T. Mori, CrystEngComm. 25, 6266-6278 (2023).

Instructions

Input File	Source	Windows	Output File
trcifg.dat	trcif.f trcifg.f # trcifg2.f trcifg3.f trcif8.f	trcif.exe trcifg.exe trcif2.exe trcifg3.exe trcif8.exe	at.dat
pcal8.dat pcal8_pentacene.dat	pcal8.f	pcal8.exe	at8.dat
at8.dat	qcal8.f qcal8x.f	qcal.exe qcal8x.exe	qcal8.out

September 25, 2023

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