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Microiteration with external programs

1 Microiteration with external programs
Hiroko Satoh Oct. 18, 2019, 10:30 p.m. #93

Dear Developers,

I am interested in microiteration calculations with external programs (not with Gaussian). Could you please show us what data and format should be written in xxx_OUT4GEN.rrm. It seems that the manual has no descirptions about the case of TASK: MICROITERATION in xxx_INP4GEN.rrm.

I would appreciate if you could help us.

Best wishes,

Hiroko Satoh

 

  • The file xxx_OUT4GEN.rrm should be written in the same format in every case (TASK: "MAKE GUESS", "MICROITERATION", "ENERGY", "ENERGY and GRADIENT", or "ENERGY, GRADIENT, and HESSIAN").

    The required format, for example, for 3-atom system is:

    RESULTS
    CURRENT COORDINATE
    atom1  x1  y1  z1
    atom2  x2  y2  z2
    atom3  x3  y3  z3
    ENERGY =  E1  E2  E3
           =  E4  E5  E6
    S**2   =  <S2>
    GRADIENT
      g(x1)
      g(y1)
      g(z1)
      g(x2)
      g(y2)
      g(z2)
      g(x3)
      g(y3)
      g(z3)
    DIPOLE =  μ(x)  μ(y)  μ(z)
    HESSIAN
      h(x1,x1)
      h(y1,x1)  h(y1,y1)
      h(z1,x1)  h(z1,y1)  h(z1,z1)
      h(x2,x1)  h(x2,y1)  h(x2,z1)  h(x2,x2)
      h(y2,x1)  h(y2,y1)  h(y2,z1)  h(y2,x2)  h(y2,y2)
      h(z2,x1)  h(z2,y1)  h(z2,z1)  h(z2,x2)  h(z2,y2)
      h(x3,x1)  h(x3,y1)  h(x3,z1)  h(x3,x2)  h(x3,y2)
      h(y3,x1)  h(y3,y1)  h(y3,z1)  h(y3,x2)  h(y3,y2)
      h(z3,x1)  h(z3,y1)  h(z3,z1)  h(z3,x2)  h(z3,y2)
      h(z2,z2)
      h(x3,z2)  h(x3,x3)
      h(y3,z2)  h(y3,x3)  h(y3,y3)
      h(z3,z2)  h(z3,x3)  h(z3,y3)  h(z3,z3)
    DIPOLE DERIVATIVES
      (x,x1)  (y,x1)  (z,x1)
      (x,y1)  (y,y1)  (z,y1)
      (x,z1)  (y,z1)  (z,z1)
      (x,x2)  (y,x2)  (z,x2)
      (x,y2)  (y,y2)  (z,y2)
      (x,z2)  (y,z2)  (z,z2)
      (x,x3)  (y,x3)  (z,x3)
      (x,y3)  (y,y3)  (z,y3)
      (x,z3)  (y,z3)  (z,z3)
    POLARIZABILITY
      α(x,x)
      α(x,y)  α(y,y)
      α(x,z)  α(y,z)  α(z,z)

    If the file xxx_OUT4GEN.rrm is written in different formats, GRRM17 cannot read xxx_OUT4GEN.rrm. Therefore you need to put zero (0.0) into matrix elements of GRADIENT, DIPOLE, HESSIAN, DIPOLE DERIVATIVES, and/or POLARIZABILITY that cannot be obtained from your "sub link = aaa" program. Note: ENERGY requires 6 elements (E1E6). In usual cases, the energy from your "sub link = aaa" program have to be put into the first element (E1), and put zero into the others (E2E6). The other E2E6 elements are reserved for the multistate calculations or some special usages.

    In the case "TASK: MICROITERATION", GRRM17 requests you to perform microiterations by your "sub link = aaa" program and to give xxx_OUT4GEN.rrm which contains the coordinates after microiterations, energy, and gradients of the external atoms (although δV/δQn is almost zero for coordinates of external atoms Qn after microiterations). GRRM17 does not perform microiterations, and this is a specification (this might seem to be strange, but this is designed for general use).

    For further details, try a microiteration calculation with Gaussian program, and look at the xxx_LinkJOB.rrm file. You will understand how GRRM17 does a microiteration calculation. Even if you use the general interface, GRRM17 requires the same information.

    • Microiteration with external programs
      Hiroko Satoh

      Dear Prof. Saita,

      Thank you very much for the info and taking your time. We will give it a try.

      Best wishes,

      Hiroko Satoh