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GPOP - Quick Start step-4
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GPOP - Quick Start step-4

Followings are examples of using GPOP with sample input files, for the investigation of coupled intramolecular rotations.

Pre-processing

  1. Execute gpop1scf for iprR100.log as in step-1:
    gpop1scf iprR100

Calculation of properties of coupled intramolecular rotations

  1. Ensure that iprR100.mrt is present in the current directory.
  2. Execute gpop6mrt as;
    gpop6mrt iprR100
  3. The properties of the coupled intramolecular rotations specified in iprR100.mrt are printed to the standard output as follows:
    ----- Uncoupled Properties -----
     ucR#1: I=  2.55110 B=  6.60799   1 (0.801)   2 (0.595)   8 (0.150)
     ucR#2: I=  2.55110 B=  6.60799   1 (0.801)   2 (0.595)   8 (0.150)
     DSYEV info:0  lw-opt:68.000
    ----- Coupling Calculation Results -----
     cpR#1: I=  2.02510 B=  8.32433 vec= -0.707  0.707
     cpR#2: I=  3.07709 B=  5.47843 vec=  0.707  0.707
    ----- Coupled - most resembling vibrations -----
     cpR#1:   2 (0.994)   8 (0.251)   3 (0.250) freq=128.193
     cpR#2:   1 (1.000)   7 (0.042)  20 (0.025) freq=115.293
    ----- diagnostic of coupling -----
    ----- Decoupled Frequencies -----
     ucR#1: 120.578
     ucR#2: 120.578
    ----- Partition Function Correction Factor -----
     0.979

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