Adanimehs Installation and running

Instruc­tion on instal­la­tion and run­ning

Gen­er­al notes
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.

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