Subject: Gaussian, MP2 calc.

From: [email-masked] (Dirk Bakowies)
Date: Thu, 8 May 97 17:50:01 PDT

Dear CCL members,

I tried to run a single point MP2 calculation, using Gaussian94
Rev.E.1 on a Cray C90. After entering the MP2 part, the program
stopped with the message
"PickT4: no shell combinations can fit!"

Since I am not sure whether this is a resource (memory, disk)
problem or a more severe technical issue I would like to hear
your opinion before I try to redo this rather expensive calculation.

Thank you in advance,
Dirk Bakowies.

P.S.: I'll append the the last few lines of the output.

--
********************************************
*  Dr. Dirk Bakowies                       *
*  Department of Pharmaceutical Chemistry  *
*  University of California                *
*  San Francisco CA 94143-0446             *
*  PHONE  +1-415-4764026                   *
*  FAX    +1-415-4760688                   *
*  EMAIL  [email-masked]            *
********************************************

 Standard basis: Aug-CC-pVDZ (5D, 7F)
 There are   452 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.
   452 basis functions      828 primitive gaussians
    51 alpha electrons       51 beta electrons
       nuclear repulsion energy       812.9969171110 Hartrees.
 One-electron integrals computed using PRISM.
 There are   1 eigenvalues of the overlap less than 1.0E-05
 The smallest eigenvalue of the overlap matrix is  5.194E-06
 Projected INDO Guess.
 Requested convergence on RMS density matrix=1.00E-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00E-06.
 Integral accuracy reduced to 1.0E-05 until final iterations.
 Problem detected with inexpensive integrals.
 Switching to full accuracy and repeating last cycle.
 SCF Done:  E(RHF) =  -625.897116021     A.U. after   20 cycles
             Convg  =    0.4501E-08             -V/T =  2.0007
             S**2   =   0.0000
 Range of M.O.s used for correlation:    14   452
 NBasis=   452 NAE=    51 NBE=    51 NFC=    13 NFV=     0
 NROrb=    439 NOA=    38 NOB=    38 NVA=   401 NVB=   401

 **** Warning!!: The largest alpha MO coeffient is  0.10013941E+03

 Disk-based method using OVN memory for 17 occupieds at a time.
 Estimated scratch disk usage=  1855941345 words.
 Actual    scratch disk usage=  1854031721 words.
 JobTyp=1 Pass  1:  I=   1 to  13.
                   PickT4: no shell combinations can fit!
 NKLS2p=          39 NKLS2=          39 MaxCom=          37
 Error termination via Lnk1e in /usr/local/apps/g94/bin/l906.exe.