Subject: Fock matrix and Gaussian.

From: "Iraj Daizadeh" <[email-masked]>
Date: Tue, 17 Feb 1998 10:27:03 -0800

Hello.

I used the following to print out the FOCK (alpha, beta) matrix from Gaussian
94:

      NTT = Nbasis*(NBasis+1)/2
      Call FileIO(2,-IRwFA,NTT,V,0)
      do 212 i=1,NTT
212     write (IUnitFA,2010) V(i)
C
      Call FileIO(2,-IRwFB,NTT,V,0)
      do 213 i=1,NTT
213     write (IUnitFB,2010) V(i)

Interestingly, when I compared the values generated from this method to the
standard Gaussian output; viz., IOp(5/33=5); I found that my numbers were
slightly different from theirs.

Input Deck:
-------------------------------------------------------------------------------
# HF/sto-2g 6d 10f field=z+1000000
geom=coord pop=regular IOp(5/33=5)

currents: H2  1+ ion , uhf

1  2
H  0.0  0.0  -4.0
He 0.0  0.0  0.0
H  0.0  0.0   4.0
-------------------------------------------------------------------------------

My output:						Gaussian output:
   -0.528103473677385300000000000000E+00		-0.528103D+00
   -0.207077182228009010000000000000E-03		-0.207077D-03
   -0.957752692231662150000000000000E+00		-0.957753D+00
    0.312943635332713380000000000000E-06		 0.000000D+00
   -0.257198121834262120000000000000E-03		-0.257198D-03
   -0.446838441550770900000000000000E+00		-0.446838D+00

------------------------------------------------------------------------------

The problem lies in the (1,3) (transposed) element.  The number 10^-6 should
have been printed out in the standard Gaussian output file; it wasn't.

Any information would be greatly appreciated.  Since our calculations rely
almost completely on these small numbers, this may cause severe problems in our
calculations.

Thank you in advance for any aid into this matter.

Iraj.

-- 
Iraj Daizadeh
Department of Chemistry
University of California
One Shields Ave.
Davis, CA  95616-5295
Phone:  530.754.8695
Fax:    530.752.8995
email:  [email-masked]