G90/MOPAC: Problem solved -- new problem appeared
- From: milan
"-at-" helix.nih.gov (Milan Hodoscek)
- Subject: G90/MOPAC: Problem solved -- new problem appeared
- Date: Tue, 22 Sep 92 08:28:46 -0400
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