Copyright © 2004–2007 by A. Miyoshi, Univ. Tokyo
BEx1D - Quick Start step-1
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BEx1D - Quick Start step-1

  In the first step, we will check the installation and run BEx1D tools, anyway.

Preparation

  1. Build BEx1D from source files or unpack the pre-built binaries (available for Windows only) according to the instructions described in the Installation section.
  2. Ensure that the BEx1D executables reside in the directory where PATH is set. It should be remided that PATH may not be always set to the current directory on some Unix systems due to the security reasons.
  3. Ensure that sample input files are in the current directory.

Sample input files brief

  The file named 'wagOHbenTSabs.fit' is a sample input file for anharmonic wagging vibration of OH in the transition state of hydrogen abstraction reaction from benzene by OH radical.   The second sample, 'nprCH2.fit', is a typical low-barrier hindered rotation of CH2 in n-propyl radical.

Running BEx1D with sample: wagOHbenTSabs.fit

  1. Run bx1fitPlls as:
    bx1fitPlls wagOHbenTSabs
  2. The bx1fitPlls program derives a potential function from the input, and it should report the results of reguression analysis as:
    ===== results of linear least squares regression =====
    Function:
     y = a0 + a1 * x^2 + a2 * x^4 + a3 * x^6 + a4 * x^8 + a5 * x^10 + a6 * x^12
    Optimum parameters (+-) standard deviations (relative)
     a0 = -1.0306367e+000 (+-)  1.3167189e+000 ( 127.76 %)
     a1 =  1.2877844e+003 (+-)  2.0212666e+001 (   1.57 %)
     a2 =  2.0746208e+003 (+-)  7.4216348e+001 (   3.58 %)
     ...
  3. Re-check the installation and preparetion if it did not work properly.
  4. You will also find a new file, 'wagOHbenTSabs.inp', which is an input for bx1VIBsol.   Then, run bx1VIBsol as:
    bx1VIBsol wagOHbenTSabs
  5. The bx1VIBsol solves the eigen problem of a Shrödinger equation, and will print diagnostic message as:
    estimated eigenvalue error is 1% at quntum number = 220.
    estimated partition function error is 6.2394e-046 at 2000 K.
  6. Two files, 'wagOHbenTSabs_eigen_values.csv' and 'wagOHbenTSabs_part_funcs.csv', will be created.   These files contains the essential outputs, eignevalues and partition function.

Running BEx1D with sample: nprCH2.fit

  1. Run bx1fitPlls as:
    bx1fitPlls nprCH2
  2. The output would look like:
    ===== results of linear least squares regression =====
    Function:
     y = a0 + a1 * cos(2*x) + a2 * cos(4*x) + a3 * cos(6*x) + a4 * cos(8*x) + a5 * cos(10*x) + a6 * cos(12*x) + a7 * cos(14*x) + a8 * cos(16*x) + a9 * cos(18*x)
     y' = a1 * -2*sin(2*x) + a2 * -4*sin(4*x) + a3 * -6*sin(6*x) + a4 * -8*sin(8*x) + a5 * -10*sin(10*x) + a6 * -12*sin(12*x) + a7 * -14*sin(14*x) + a8 * -16*sin(16*x) + a9 * -18*sin(18*x)
     y" = a1 * -4*cos(2*x) + a2 * -16*cos(4*x) + a3 * -36*cos(6*x) + a4 * -64*cos(8*x) + a5 * -100*cos(10*x) + a6 * -144*cos(12*x) + a7 * -196*cos(14*x) + a8 * -256*cos(16*x) + a9 * -324*cos(18*x)
    Optimum parameters (+-) standard deviations (relative)
     a0 =  3.7021012e+001 (+-)  0.0000000e+000 (   0.00 %)
     a1 =  3.1151841e+001 (+-)  0.0000000e+000 (   0.00 %)
     a2 =  4.5381994e+000 (+-)  0.0000000e+000 (   0.00 %)
     a3 = -1.7268128e+001 (+-)  0.0000000e+000 (   0.00 %)
     ...
  3. Run bx1HRsol with a new file, 'nprCH2.inp', as:
    bx1HRsol nprCH2
  4. Find four new files created, nemely, 'nprCH2_eigen_funcs00.csv', 'nprCH2_eigen_values.csv', 'nprCH2_eigen_vectors00.csv', and 'nprCH2_part_funcs.csv'.   These are outputs of; eigenfunctions, eignevalues, eigenvectors, and partition function, respectively.

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