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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