Instruction on installation and running
Adanimehs is a driver program which interfaces to many widely-used quantum-chemical codes, i.e. GAUSSIAN, GAMESS and others. At the beginning, Adanimehs makes preliminary exploration of PES using its own algorithm in order to determine the geometry of PES points to be calculated. It tries to reduce the number of these
points using only the “unique” points on the PES having the structure different from other points. After that, it runs the external quantum chemical program providing the atomatically compiled input file generated correspondingly to the external program input format. Thus, the quantum chemical energy calculation is performed by the external program using the molecular geometry compiled by Adanimehs and the calculation options determined by user. After the calculation is finished, Adanimehs analyses the output file and extract the data necessary for the PES calculation. When all the unique PES points will be processed, Adanimehs generates full PES structure and make additional PES analysis e.g. approximation or interpolation of the calculated PES, stationary points’ search or the calculation of TD properties.
- directory path to the Adanimehs location
- directory path to the external program (e.g. Gamess) location
- directory containing the Adanimehs input (and output) files
Running the program
After the installation is finished, use any command processor to switch to the Results directory and launch the command string command:
Adanimehs inpfile.gsd outfile.gso
(The file extensions are obligatory)
File “inpfile.gsd” should contain the commands and options for the Adanimehs calculation (see Short Manual for the comiplation of the input file). After the program finishes the file “outfile.gso” contains the calculation results.