Error in rs2: LESW: TRYING TO READ BEYOND RECORD BOUNDARY:

Falcetta_Michael Falcetta_Michael at roberts.edu
Thu Aug 16 15:54:50 BST 2001


I am doing an excited state rs2 calculation and am getting the following
error message:

 ITER. STATE  ROOT      NORM       CORR.ENERGY   TOTAL ENERGY   ENERGY
CHANGE       DEN1      VAR(S)    VAR(P)      TIME
    1     1     6     1.00064584     0.02411253  -114.86371525
0.02411253     0.03186709  0.14E-03  0.50E-03   224.51
    1     2     7     1.00000007     0.00000321   -78.41786970
0.00000321     0.00000321  0.00E+00  0.67E-07   224.51
    1     3     8     1.00000000     0.00000000   -78.41787291
0.00000000     0.00000000  0.00E+00  0.00E+00   224.51
 LESW: TRYING TO READ BEYOND RECORD BOUNDARY:
 RECORD   3802.7  EXTENSION= 0  OFFSET=        0  ADDRESS=   207360
LEN=   22551  LENREST=   13911

 ERROR EXIT


I have no idea what the problem is and was hoping someone could point me
in the right direction.  Additionally, is there a way to only print out
the denominators that fall below some threshold?  I get thousands of
lines like:

 Denominator 1c2111111110                       AOrb=***Den (unshifted)=
-48.0046

Which make the output files incredibly large, and I think that the only
really important thing is whether a denominator is getting small.

Thanks in advance for your help.  I will include a little more
information about the calculation below, in case it is needed in
diagnosing the problem:

 Number of core orbitals:          2 (  2  0 )
 Number of active  orbitals:      10 (  8  2 )
 Number of external orbitals:    135 ( 86 49 )

 Molecular orbitals read from record     2140.2  Type=MCSCF/CANONICAL
(state 7.1)

 Valence orbitals related to previous ones by unitary transformation.
Operators transformed.

 Number of p-space configurations:  19

 Reference wavefunction optimized for reference space (refopt=1)

 State     Reference Energy
   6        -114.88782777

 Number of blocks in overlap matrix:     4   Smallest eigenvalue:
0.66E-01
 Number of N-2 electron functions:      99
 Number of N-1 electron functions:   16372

 Number of internal configurations:                 7517
 Number of singly external configurations:       1110586
 Number of doubly external configurations:        463790
 Total number of contracted configurations:      1581893
 Total number of uncontracted configurations:   52944580

 Weight factors for SA-density in H0:    1.000000

 FIMAX=  0.65E+00  FXMAX=  0.93E+00  DIAG=  F  F  NOREF=1  NOINT=0
IHPPD=2

 Nuclear energy:                      25.00877887
 Core energy:                       -103.42665178
 Zeroth-order valence energy:          0.00000000
 Zeroth-order total energy:          -78.41787291
 First-order energy:                 -36.46995487
 
 There are only all-active singles.
 Contracted Singles code is turned off.
 


Dr. Mike Falcetta

Associate Professor of Chemistry
Roberts Wesleyan College
2301 Westside Drive
Rochester, NY 14624




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