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

 

Huckel Parameters

Mori Lab. Home