From owner-chemistry@ccl.net Sat Mar 4 22:20:01 2006 From: "Elizete elizete.:.quimica.ufpb.br" To: CCL Subject: CCL:G: rasscf in gaussian Message-Id: <-31110-060302151553-8080-DUcROUZqAAanpwYwt3FuqA..server.ccl.net> X-Original-From: Elizete Content-Type: multipart/alternative; boundary="--71A2CF47C6A8813B50E026F49482C078" Date: Thu, 02 Mar 2006 16:22:52 -0300 MIME-Version: 1.0 Sent to CCL by: Elizete [elizete++quimica.ufpb.br] ----71A2CF47C6A8813B50E026F49482C078 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit Dear CCLers, I am having a problem to print the configurations in a rasscf calculation with g03. When the number of CSFs is small it shows the CSFs with no problem. However, when the number is a bit larger (in my case of about 1500), it does not show any CSF. I have tried iop(4/43=2), but it didn't work. The calculation stops after the program tries to print the CSFs. The input is %mem=900Mb %chk=cas #P  cas(16,14,stateaverage,nroot=3,RASSCF(2,8,0,0))/6-31+g* guess=(read,alter) gfinput iop(6/7=3,4/43=2) pop=naturalorbitals maxdisk=105Gb density=current The error message is  dumping /fiocom/, unit = 3 NFiles =     1 SizExt =    524288 WInBlk =       512                    defal = T LstWrd =       65536 FType=2 FMxFil=10000  Number           0  Base         20480  End          65536  End1         65536  Wr Pntr      20480  Rd Pntr      20480  Length       45056  Error termination in NtrErr:  NtrErr Called from FileIO.   Does anybody can help? Thanks in advance, Elizete Ventura ----71A2CF47C6A8813B50E026F49482C078 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: 8bit

Dear CCLers,

I am having a problem to print the configurations in a rasscf calculation with g03. When the number of CSFs is small it shows the CSFs with no problem. However, when the number is a bit larger (in my case of about 1500), it does not show any CSF. I have tried iop(4/43=2), but it didn't work. The calculation stops after the program tries to print the CSFs. The input is

%mem=900Mb
%chk=cas
#P  cas(16,14,stateaverage,nroot=3,RASSCF(2,8,0,0))/6-31+g*
guess=(read,alter) gfinput iop(6/7=3,4/43=2)
pop=naturalorbitals maxdisk=105Gb density=current

The error message is

 dumping /fiocom/, unit = 3 NFiles =     1 SizExt =    524288 WInBlk =       512
                   defal = T LstWrd =       65536 FType=2 FMxFil=10000

 Number           0
 Base         20480
 End          65536
 End1         65536
 Wr Pntr      20480
 Rd Pntr      20480
 Length       45056
 Error termination in NtrErr:
 NtrErr Called from FileIO.

 

Does anybody can help?

Thanks in advance,

Elizete Ventura

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