Q: Disk usage in G98 ( CCSD(T))

From: Elmar Gerwalin <gerwalin %! at !% rhrk.uni-kl.de>
Subject: Q: Disk usage in G98 ( CCSD(T))
Date: Mon, 10 Sep 2001 19:23:44 +0200 (MES)
Hi !
 I'm trying to perform a CCSD(T) calculation with G98 on a medium sized
 molecule (nearly 300 basis functions), but my disk space isn't sufficient,
 I guess.
 So, how can I calculate the disk space that's really needed ?
 Or, in other words, could someone explain to me the meaning of this output
 part ?:
 -----snip----------------
 Closed-shell transformation, MDV=    67108864 ITran=7 ISComp=1.
  Estimate disk for full transformation  1406403161 words.
  Semi-Direct transformation.
  ModeAB=           4 MOrb=           194 LenV=      66093971
  LASXX=    278885236 LTotXX=   370408921 LenRXX=   469978396
  LTotAB=    99569475 MaxLAS=   351459615 LenRXY=           0
  NonZer=   657339947 LenScr=  1052103892 LnRSAI=   699314516
  LnScr1=  1115065745 MaxDsk=          -1 Total=   3336462549
  SrtSym=           T ITran=            5
  JobTyp=0 Pass  1:  I=   1 to 194.
  Complete sort for first half transformation.
  First half transformation complete.
  Begin second half transformation for I=  10.
  Begin second half transformation for I=  20.
  Begin second half transformation for I=  30.
  Begin second half transformation for I=  40.
  Begin second half transformation for I=  50.
  Begin second half transformation for I=  60.
  Begin second half transformation for I=  70.
  Begin second half transformation for I=  80.
  Begin second half transformation for I=  90.
  Begin second half transformation for I= 100.
 Erroneous write. write 49348608 instead of 55779328.
 ---snip----
 Thank you very much for any help !
 Bye
 Elmar
 ==============================================================
 Elmar Gerwalin , University of Kaiserslautern, Germany
                  gerwalin %! at !% rhrk.uni-kl.de
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