Subject: CIS calculation

From: "R.B.Sunoj" <[email-masked]>
Date: Thu, 6 Jul 2000 11:23:07 +0530 (IST)

Hello,

I was trying to do a CIS calculation with a 6-31+G* basis set using G-94.
Unfortunately I always end up in getting the following job termination!.
Please have a look at it and give your valuable suggestions. I will be
happy to summarise the responses.

Tail of the out put
---------------------

 Standard basis: 6-31+G(d) (6D, 7F)
 There are   187 symmetry adapted basis functions of A   symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.000.
 Integral buffers will be    131072 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
   187 basis functions      320 primitive gaussians
    32 alpha electrons       32 beta electrons
       nuclear repulsion energy       400.4330949861 Hartrees.
 One-electron integrals computed using PRISM.
 There are   3 eigenvalues of the overlap less than 1.0D-05
 The smallest eigenvalue of the overlap matrix is  3.606D-06
 Projected INDO Guess.
 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RHF) =  -382.484431956     A.U. after   20 cycles
             Convg  =    0.5149D-08             -V/T =  2.0024
             S**2   =   0.0000
 Range of M.O.s used for correlation:    10   187
 NBasis=   187 NAE=    32 NBE=    32 NFC=     9 NFV=     0
 NROrb=    178 NOA=    23 NOB=    23 NVA=   155 NVB=   155

 **** Warning!!: The largest alpha MO coeffient is  0.16393177D+03

 Semi-Direct transformation.
 ModeAB=           4 MOrb=            23 LenV=       3211000
 LASXX=     16662856 LTotXX=    16662856 LenRXX=    33769037
 LTotAB=    17106181 MaxLAS=    69753572 LenRXY=           0
 NonZer=    50431893 LenScr=    78858840 LnRSAI=    69753572
 LnScr1=   107841358 MaxDsk=   671088640 Total=    290222807
 SrtSym=           T
fsync failed in NtrExt1.

-------------------------------------------------------------

with best wishes,
Sunoj

===========================
R. B. Sunoj
Dept of Organic Chemistry
Indian Institute of Science
Bangalore 560 012
===========================

---

From: "Tapas Kar" <[email-masked]>
Date: Thu, 6 Jul 2000 10:50:31 -0500

Try with Cis=direct and MAXDISK=xxMB. The error is due to disk space
limitation.
Depending on your disk put xx values.
__________________________________
Tapas Kar
Department of Chemistry
1245 Lincoln Dr #146F
Southern Illinois University
Carbondale, IL 62901-4409

Tel: 618-453-6485 (Office)/6433(Lab)
Fax:618-453-6408

Email: [email-masked]
          [email-masked]

----- Original Message -----
From: R.B.Sunoj <[email-masked]>
To: <[email-masked]>
Cc: <[email-masked]>
Sent: Thursday, July 06, 2000 12:53 AM
Subject: CCL:CIS calculation

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