Files

All files in deMon2k are opened with filenames. Throughout this Guide, the name used in the FORTRAN OPEN statement is referred to as the logical filename. These logical filenames are read by the program or created in the working directory.

Table 2: Physical and logical filenames in deMon. The I/O units are given in parentheses.

Physical Logical

Filename Filename Description Type

AUXIS AUX (1) Auxiliary function file ASCII

BASIS BAS (2) Basis set file ASCII

ECPS ECP (3) ECP file ASCII

MCPS MCP (4) MCP file ASCII

FFDS FFDS (5) Force field dataset file ASCII

deMon.inp INP (6) Input file ASCII

deMon.out OUT (7) Output file ASCII

deMon.geo GEO (8) Molecular geometry file ASCII

deMon.new NEW (9) New input file for restart ASCII

deMon.trj TRJ (10) Trajectory file ASCII

$$^{a}$$ MOL (11) MOLDEN input file ASCII

$$^{a}$$ MOL (11) MOLEKEL input file ASCII

$$^{a}$$ MOL (11) XAIM input file ASCII

deMon.qmm QMM (12) QM/MM interface file ASCII

deMon.xry XRY (13) XAS/XES analysis file ASCII

deMon.nbo NBO (14) NBO 5.G input file ASCII

deMon.pie PIE (15) VU control file ASCII

deMon.mem MEM (16) MEMORY file BINARY

deMon.rst RST (17) RESTART file BINARY

deMon.cub CUB (18) Embedding file ASCII

deMon.lat LAT (19) Plot lattice file ASCII / BINARY

deMon.edu EDU (20) Input file for reactant ASCII

deMon.pro PRO (21) Input file for product ASCII

$^{a}$The I/O unit 11 is connected either to the MOLDEN, MOLEKEL or XAIM input file
depending on the VISUALIZATION (4.10.1) keyword. For the XYZ output the
MOLDEN file (deMon.mol) is used in all cases.

The logical files are connected to FORTRAN I/O units in the file fileio.h. Table 2 provides the logical and physical filenames used in the program.

From deMon2k 5.0 on the input file deMon.inp is modified into a fixed standard structure and, therefore, overwritten during program execution. The same applies for the geometry file deMon.geo. Thus, these files should be copied prior to program execution in order to preserve the original input formats.

Besides these files, special plot files may be created for the visualization of molecular fields, like the electronic density, electrostatic potential, etc., with VU [41]. These files are named according to the molecular field to be visualized. For example, a file RHO.bin is created for the visualization of the electronic density. The deMon.pie file is the VU control file and refers in this case to the RHO.bin file. If the job is executed by a script, care must be taken that these files are copied from the working directory to the output path and that the filenames are consistent with the ones in the deMon.pie file. These entries can also be modified manually in order to use the same VU control file for different molecular fields.