[molpro-user] RS2C, excessive norm in internal space
A.Zech at stud.uni-heidelberg.de
A.Zech at stud.uni-heidelberg.de
Mon Aug 5 16:31:36 BST 2013
Dear Molpro users and developers,
I'll get the following error while calculating CAS(10,10)PT2 with
the RS2C program:
-----------------
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY
ENERGY CHANGE DEN1
VAR(S) VAR(P) TIME
1 1 1 1.06657959 0.00000000 -231.94381855 0.00000000
-0.67550241 0.67D-01 0.17D+00 11.11
1 2 2 1.07563613 0.00000000 -231.75784859 0.00000000
-0.67389434 0.76D-01 0.17D+00 11.11
Excessive norm in internal space. istate= 2
gnormi= 0.13D+02
gnormi0= 0.00D+00
gnormI1= 0.38D-02
gnormI2= 0.12D+02
-----------------
So far I was able to get a finished calculation with a smaller CAS
(e.g. 4,4). Hence I tried to reduce the number of configurations in
the CAS(10,10)PT2 calculation with a threshold (refthr in SELECT
command).
Although a threshold of 0.01 reduces the number of CSFs from 2286 to
141, I still get the same error mentioned above. Furthermore I set
1000000000 words, which pretty much rules out an error of insufficient
memory.
Do you have any suggestions how to solve this problem?
Thanks in advance,
A. Zech
------------------------------------------------------------------------
/////////////====trimmed output:
------------------------------------------------------------------------
***,cis-Hexatrien CAS(10,10), CASPT2 fuer 1A1, 2A1, 1B2, refthr=0
gprint,basis
gprint,orbital
basis=cc-pVDZ
angstrom
geometry={
C, 0.0000000000, 0.6830305252, 0.1201948962
H, 0.0000000000, 1.1941006238,-0.8519993227
C, 0.0000000000, 1.5493506631, 1.2958298919
H, 0.0000000000, 1.0838575492, 2.2882475586
C, 0.0000000000, 2.9025658891, 1.2110966352
H, 0.0000000000, 3.5293006182, 2.1073895507
H, 0.0000000000, 3.4064072917, 0.2378287800
C, 0.0000000000,-0.6830305252, 0.1201948962
H, 0.0000000000,-1.1941006238,-0.8519993227
C, 0.0000000000,-1.5493506631, 1.2958298919
H, 0.0000000000,-1.0838575492, 2.2882475586
C, 0.0000000000,-2.9025658891, 1.2110966352
H, 0.0000000000,-3.5293006182, 2.1073895507
H, 0.0000000000,-3.4064072917, 0.2378287800
}
{hf;wf,44,1,0
orbprint,50}
{casscf
closed,9,0,8,0
occ,11,3,10,3
save,ref=4000.2
wf,44,1,0;state,2;wf,44,3,0}
{rs2c
state,2,1,2
wf,44,1,0
select,ref1=4000.2,,0.0
}
---
/////////////====jumping to RS2C section
1PROGRAM * RS2C (Multireference RS Perturbation Theory) Authors:
H.-J. Werner (1993), P. Celani (1998)
2286 Reference configurations selected from 4000.2 for reference
states 1 - 2 in symmetry 1 with threshold 0.000000
Convergence thresholds: THRVAR = 1.00D-06 THRDEN = 1.00D-06
Number of optimized states: 2 Roots: 1 2
Number of reference states: 2 Roots: 1 2
Reference symmetry: 1 Singlet
Number of electrons: 44
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 2286 conf 4936 CSFs
N elec internal: 8953 conf 19404 CSFs
N-1 el internal: 8350 conf 27720 CSFs
N-2 el internal: 6765 conf 34650 CSFs
Number of electrons in valence space: 32
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 6 ( 3 0 3 0 )
Number of closed-shell orbitals: 11 ( 6 0 5 0 )
Number of active orbitals: 10 ( 2 3 2 3 )
Number of external orbitals: 97 ( 35 13 36 13 )
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL
(state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 5
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -231.94381855
2 -231.75784859
nroote
1- 2 1 2
nrootx
1- 2 1 2
nrootr
1- 2 1 2
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.65D-03
Number of N-2 electron functions: 882
Number of N-1 electron functions: 27720
Number of internal configurations: 4936
Number of singly external configurations: 671760
Number of doubly external configurations: 1080386
Total number of contracted configurations: 1757082
Total number of uncontracted configurations: 41353886
Weight factors for SA-density in H0: 0.500000 0.500000
FIMAX= 0.16D+00 FXMAX= 0.18D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 195.17238604
Core energy: -285.95830822
Zeroth-order valence energy: -20.53121347 -20.09086745
Zeroth-order total energy: -111.31713565 -110.87678963
First-order energy: -120.62668290 -120.88105896
Using contracted singles
Number of contracted N-1 electron functions: 6798
Number of contracted internal configurations: 200
Diagonal Coupling coefficients finished. Storage:
510640 words, CPU-Time: 0.13 seconds.
Energy denominators for pairs finished in 0 passes. Storage:
476281 words, CPU-time: 0.00 seconds.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY
ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.06657959 0.00000000 -231.94381855
0.00000000 -0.67550241 0.67D-01 0.17D+00 11.11
1 2 2 1.07563613 0.00000000 -231.75784859
0.00000000 -0.67389434 0.76D-01 0.17D+00 11.11
Excessive norm in internal space. istate= 2
gnormi= 0.13D+02
gnormi0= 0.00D+00
gnormI1= 0.38D-02
gnormI2= 0.12D+02
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