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

From: Elmar Gerwalin <[email-masked]>
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
                 [email-masked]
==============================================================