From milan {*at*} helix.nih.gov  Tue Sep 22 04:28:46 1992
Date: Tue, 22 Sep 92 08:28:46 -0400
From: milan%!at!%helix.nih.gov (Milan Hodoscek)
To: chemistry /at\ccl.net
Subject: G90/MOPAC: Problem solved -- new problem appeared



Dear netters,

Thanks to Ross Nobes the problem with differences in energy reported
by Gaussian MNDO method and MOPAC is solved, but grep on mopac
directory reports the following:

grep 0\.52 *.f

analyt.f:      A0=0.529167D0
block.f:      DATA QQPM3 (  7)/       0.5293383D0/
block.f:      DATA ADPM3 (  8)/       0.5299630D0/
block.f:      DATA AQPM3 ( 34)/       0.5283737D0/
block.f:      DATA GUESP3( 52,2)/       0.5242430D0/
delri.f:      A0=0.529167D0
ders.f:      A0=0.529167D0
diat.f:      R=R1/0.529167D0
diat2.f:      RAB=R12/0.529167D0
esp.f:      BOHR = 0.529167D00
esp.f:      DATA BOHR/0.529167D0/
esp.f:      BOHR = 0.529167D00
esp.f:      DATA BOHR/0.529167D0/
esp.f:      DATA BOHR/0.529167D0/
esp.f:      DATA BOHR/0.529167D0/
gover.f:      R=R/0.529167D0
hcore.f:                     HTERME = -0.529177D00*DD(NI)*EFIELD(1)*FLDCON
hcore.f:                     HTERME = -0.529177D00*DD(NI)*EFIELD(2)*FLDCON
hcore.f:                     HTERME = -0.529177D00*DD(NI)*EFIELD(3)*FLDCON
powsq.f:  350 BMAT(K,ID) = SIG(K)/0.529167D0
repp.f:      DATA A0/0.529167D0/ ,EV/27.21D0/, EV1/13.605D0/, EV2/6.8025D0/,


HTERME has different constant then the rest of program and this values
go into electron core interaction matrix.

Regards -- Milan Hodoscek