Subject: More on SCF=Restart in G98

From: Laurence Lavelle <[email-masked]>
Date: Tue, 24 Aug 1999 21:29:56 -0700

Thanks for the many useful suggestions.

Doug Fox at Gaussian informed me that removing Guess=Read enables SCF=Restart.

However I am surprised that the restarted job appears to ignore the 
previous SCF cycle which took a long time (see below, attached output files 
for more details.).
There must be more Restart options that I'm missing.

Last cycle from previous run:

Cycle  64  Pass 1  IDiag 1:
  RMSU=  5.61D-08    CP:  1.00D+00  9.14D-01  1.21D+00  1.56D+00
  E=-0.754353283656967D+04 Delta-E=       -0.000000000193
  DIIS: error= 2.58D-06 at cycle   5.
  Coeff:-0.383D-01 0.215D+00 0.630D+00-0.566D+00-0.124D+01
  RMSDP=1.10D-07 MaxDP=1.87D-05

First 3 cycles from restarted run:

Cycle   1  Pass 1  IDiag 1:
  Petite list used in FoFDir.
  MinBra= 0 MaxBra= 3 Meth= 1.
  IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
  E=-0.693360405287959D+04
  DIIS: error= 1.90D+00 at cycle   1.
  T= 3000. Gap= 0.009 NK=0 IS=    1 IE=  721
           NO(<0.9)=   3  NV(>0.1)=   3 127.10e < EF 0.90e >EF  Err=4.4D-11
  T= 3000. Gap= 0.006 NK=0 IS=    1 IE=  721
           NO(<0.9)=   4  NV(>0.1)=   4 124.77e < EF 1.23e >EF  Err=8.3D-11
  RMSDP=5.07D+02 MaxDP=2.56D+05

  Cycle   2  Pass 1  IDiag 1:
  RMSU=  5.03D+02    CP:  3.00D+00
  E=-0.747871691016689D+04 Delta-E=     -545.112857287306
  DIIS: error= 3.17D+00 at cycle   2.
  Coeff:-0.567D+00-0.433D+00
  T= 2700. Gap= 0.001 NK=0 IS=    1 IE=  721
           NO(<0.9)=   7  NV(>0.1)=   3 126.29e < EF 1.71e >EF  Err=1.1D-11
  T= 2700. Gap= 0.002 NK=0 IS=    1 IE=  721
           NO(<0.9)=   6  NV(>0.1)=   5 123.81e < EF 2.19e >EF  Err=5.8D-11
  RMSDP=1.34D+01 MaxDP=7.80D+03

  Cycle   3  Pass 1  IDiag 1:
  RMSU=  1.33D+01    CP:  3.00D+00  9.99D-01
  E=-0.745609577397596D+04 Delta-E=       22.621136190932
  DIIS: error= 3.18D+00 at cycle   3.
  Coeff:-0.439D+00-0.328D+00-0.233D+00
  T= 2400. Gap= 0.120 NK=0 IS=    1 IE=  721
           NO(<0.9)=   0  NV(>0.1)=   0 128.00e < EF 0.00e >EF  Err=3.1D-11
  T= 2400. Gap= 0.011 NK=0 IS=    1 IE=  721
           NO(<0.9)=   1  NV(>0.1)=   1 125.60e < EF 0.40e >EF  Err=6.4D-11 

Laurence

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Laurence Lavelle, Ph.D.
University of California Los Angeles
Department of Chemistry & Biochemistry and Molecular Biology Institute
Laboratory of Structural Biology & Molecular Medicine
Los Angeles, CA 90095-1570, USA

Email:[email-masked]
Phone (Office): (310) 825-2083
Room 3048A Young Hall
Fax: (310) 206-4038
Phone (Lab): (310) 206-8270
Room 269B MBI
http://www.doe-mbi.ucla.edu/people/lavelle/lavelle.html
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