Part II. AMPAC™ 10 Examples

Table of Contents

18. A Typical Calculation

Input File (optimization/opt_gnorm.dat):

Archive File (optimization/opt_gnorm.arc):

Ouput File (optimization/opt_gnorm.out):

19. A Large Molecule using Sparse Matrices (SPARSE, PSOLVE)

Input File (psolve/psolve.dat):

Output File (psolve/psolve.out):

20. Analyzing the Lewis Dot Structure of a Molecule (LEWIS)

Input File (lewis_tests/lewis_porphyrin1.dat):

Output File (lewis_tests/lewis_porphyrin1.out):

21. A Simple Example of Using Configuration Interaction

Input File (ci/ci_1.dat):

Output File (ci/ci_1.out):

22. Solvation (COSMO, SM5.2, SM5C)

COSMO

AMSOL

23. Cartesian Frequencies and Thermodynamics (FORCE)

Input File (properties/prop_thermo_trans.dat):

Ouput File (properties/prop_thermo_trans.out):

24. Internal Coordinate Frequencies and Gradients (LTRD)

Input File (optimization/opt_ltrd.dat):

Archive File (optimization/opt_ltrd.arc):

Output File (optimization/opt_ltrd.out):

25. One-Dimensional Reaction Pathway

Input File (rxnpath/rxnpath1.dat):

Archive File (rxnpath/rxnpath1.arc):

Output File (rxnpath/rxnpath1.out) :

26. Two-Dimensional Grid Search

Input File (rxnpath/rxngrid1.dat):

Archive File (rxnpath/rxngrid1.arc):

Ouput File (rxnpath/rxngrid1.out):

27. Finding a Specific Transition State (CHN)

Input File (chn_methods/chn21.dat):

Archive File (chn_methods/chn21.arc):

Output File (chn_methods/chn21.out):

28. PATH Calculation with Transition Vector

Input File (irc/path_tv_weight.dat):

Archive File (irc/path_tv_weight.arc):

Ouput File (irc/path_tv_weight.out):

29. Intrinsic Reaction Coordinate (IRC) Calculation

Input File (irc/irc.dat):

Archive File (irc/irc.arc):

Ouput File (irc/irc.out):

30. Simulated Annealing Search for Multiple Minima (ANNEAL)

Example I (“Floppy” system)

Example II (“Rigid” System)

31. Electrostatic Potential Charges (ESP)

Input File ( properties/prop_esp_sto6g.dat ):

Archive File ( properties/prop_esp_sto6g.arc ):

Ouput File ( properties/prop_esp_sto6g.out ):

32. Natural Bond Orbital Analysis (NBO)

Input File (properties/prop_nbo.dat):

Output File (properties/prop_nbo.out):

33. Polarizability (KPOLAR, APOLAR)

KPOLAR

APOLAR

34. Use of Partial Charge Sparkles

Input File (general/gen_sparkles_symmetry.dat):

Ouput File (general/gen_sparkles_symmetry.out):