Subject: g98: convergence of scrf=ipcm

From: Elmar Gerwalin <[email-masked]>
Date: Wed, 10 Jul 2002 22:36:48 +0200 (MES)

Hello,

could someone please tell me the convergence criteria for
a g98 scrf=ipcm calculation ?
A job of me seems to run forever.

(and by the way: only 2 parameters for the input stream
 of scrf=ipcm are documented:
    epsilon and the isodensity value,
 but in some inputs (from the test suite of g98)
 I read "scrf with multiple origins"
 and a line like
     78.3 0.001 24 12 3 F 0
 ends the input.

  What is the meaning of those values?)

Thanks a lot for your help.

Bye
Elmar

Maybe a part of an output helps:
---------------------
(Enter /usr/local/g98/l117.exe)
  10 Phi and    5 Theta Values Per Atom
 NABMO  STP  ISTEP  RAD  NUMR  CUTOFF DStMX0 MoBas?
  4 5.00E-02   5 1.0E-01  20 1.0E-10 1.0E+01  F
 Using single center to handle rho isosurface.
 Intersections with the isosurface found.
 Max. Dist. Between Center of Nuclear Charge and Isosurface = 7.669214E+00
 Min. Dist. Between Center of Nuclear Charge and Isosurface = 4.289005E+00
 Total "Solvent Accessible Surface Area" of Solute = 4.950386E+02
 Volume of Solute Cavity = 9.100482E+02
 Total number of points on surface is      50
 Tomasi Approximation I
 (1/(4*pi)) Times Flux of Nuclear E Field Thru Surface =    52.880295
 Actual Positive Charge Within Cavity =    53.000000
 (1/(4*pi)) Times Flux of Solute E Field Thru Surface =     1.247899
 Tomasi Approximation II
  ....
 Iteration number  15 MaxDiff  0.139697791212E-05
 Self polarization converged in  15 iterations.
 ...
 Largest difference in charges from previous cycle is 0.396523001340E-03
 Tomasi Approximation III
 Net Surface Polarization Charge Divided by -(1-1/epsi) =     1.000000
 Leave Link  117 at Wed Jul 10 22:21:34 2002,
  ...
 (Enter /usr/local/g98/l301.exe)
  ...
 Background charge distribution read from rwf:
 Nuclear-Charge attraction  =        -8.5059494510
   193 basis functions      304 primitive gaussians
    26 alpha electrons       26 beta electrons
       nuclear repulsion energy       311.0936271612 Hartrees.
 Nuclear repulsion after solvent point charges= 306.8406524357 Hartrees.
 Leave Link  301 at Wed Jul 10 22:21:34 2002,      ....

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==============================================================
Elmar Gerwalin , University of Kaiserslautern, Germany
                 [email-masked]
                 (soon: ) http://www.rhrk.uni-kl.de/~gerwalin
==============================================================