G92. Add to summary about 2e-integrals.



 Dear netters,
 After I posted a summary and described
 MY failure with extraction of 2e-integrals
 from G92, one additional mail arrived.
 After some correspondence, it was decided
 that the SCF=DIRECT option must be removed.
 I have removed it and
 I have got 2e-integrals in a quite readable format!
 I thank my adviser who wished
 to keep anonymous.
 I must stress that the failure is ENTIRELY MINE,
 and in fact EXACTLY the same advise
 came originally from Alberto Gobbi
 who of course couldn't know beforehand
 that I will be using his advice
 together with SCF=DIRECT which caused
 the failure.
 The net result is this --
 to get 2e-integrals, input the
 following line (no SCF=DIRECT!!!):
 #RHF 6-31G EXTRALINKS=L316 NORAFF Symm=NOINT
 The only thing makes me wonder.
 I thought before of removing SCF=DIRECT
 (it seemed natural)
 however in G92 Programmer's Guide (page 41)
 it is written in front of the option "InCore":
 "Insists that the SCF be done storing
  the full integral list in memory.
  THIS IS DONE AUTOMATICALLY IN A DIRECT
  SCF CALCULATION IF SUFFICIENT MEMORY IS
  AVAILABLE".
 See what it means ?
 It means that if SCF=DIRECT
 then integrals AUTOMATICALLY
 are stored in memory.
 If they are stored in memory,
 then they are available for further
 manipulations, right ?
 For printing out, for instance.
 It has really misled me.
 And I am upset -- it seems
 that each line of the manual
 should checked by trial and error
 for the precise meaning
 of words. Who has time for that ?
 Thanks once more,
 Ayaz Bakasov.