bug in cipt2
Charlie Bauschlicher
bauschli at pegasus.arc.nasa.gov
Fri Mar 22 17:25:12 GMT 2002
I have hit a bug in the cipt2 for multiple roots.
When a root converges and the update vector is
dropped, the code seems to have a problem.
Charlie Bauschlicher
1PROGRAM * CIPT2 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Active space treated my MRCI
Number of optimized states: 2 Roots: 1 2
Number of reference states: 2 Roots: 1 2
Thresholds: ZERO = 0.10E-11 THRDLP= 0.10E-06 PRINT = 0.00E+00 THRINT= 0.10E-05 ENERGY= 0.10E-09
COEFF = 0.10E-03 SPARSE= 0.10E-09 PNORM = 0.10E-07 EQUAL = 0.00E+00 DEPRI = 0.10E+11
THRGPS= 0.00E+00 THRDIS= 0.50E-01 THRREF= 0.10E-04 PUNCH = 0.99E+02 THRLOC= 0.10E-05
THRORB= 0.10E-05 THRDIA= 0.10E-09 THRCS = 0.10E-09 THRDLS= 0.10E-06 THRKEX= 0.00E+00
SPARFA= 0.10E+01 THRPIP= 0.10E-08 THRMLT= 0.00E+00 THRCPQ= 0.10E-05
Reference symmetry: 1 Singlet
Maximum shell in reference space 3
Maximum shell inside CICON 6
(icipt2.ne.0).and.(memory_pt2.ne.0)
memory_pt2 set to 0 !!!
Maximum number of shells reduced from 6 to 4
Maximum number of spin couplings: 5
Reference space: 50 conf 56 CSFs
N elec internal: 141 conf 175 CSFs
N-1 el internal: 126 conf 210 CSFs
N-2 el internal: 90 conf 210 CSFs
Number of electrons in valence space: 8
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 6
Number of closed-shell orbitals: 1 ( 1 0 0 0 )
Number of active orbitals: 6 ( 3 1 2 0 )
Number of external orbitals: 17 ( 7 3 5 2 )
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: 2
Closed shell energy (with core excluded) is -34.42630642
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -38.93282307
2 -38.76272248
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.13E-03
Number of N-2 electron functions: 98
Number of N-1 electron functions: 210
Number of internal configurations: 56
Number of singly external configurations: 932
Number of doubly external configurations: 3986
Total number of contracted configurations: 4974
Total number of uncontracted configurations: 8863
idim,lentrp 970 970
Weight factors for SA-density in H0: 0.500000 0.500000
Closed shell energy (with core excluded) is -34.42630642
FIMAX= 0.11E+00 FXMAX= 0.26E-08 DIAG= F F NOREF=0 NOINT=0 IHPPD=0
Nuclear energy: 6.49115997
Core energy: 0.00000000
Zeroth-order valence energy: -25.79494222 -25.63701831
Zeroth-order total energy: -19.30378225 -19.14585834
First-order energy: -19.62904082 -19.61686414
Using contracted singles
Number of contracted N-1 electron functions: 152
Number of contracted internal configurations: 72
Diagonal Coupling coefficients finished. Storage: 110262 words, CPU-Time: 0.11 seconds.
Energy denominators for pairs finished in 1 passes. Storage: 96179 words, CPU-time: 0.01 seconds.
Diagonal Coupling coefficients finished. Storage: 96265 words, CPU-Time: 0.00 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 92797 words, CPU-time: 0.00 seconds.
ITER. STATE ROOT NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.00000000 0.00000000 -38.93282307 0.00000000 -0.08540222 0.22E-01 0.11E-01 0.58
1 2 2 1.00000000 0.00000000 -38.76272248 0.00000000 -0.09131891 0.22E-01 0.15E-01 0.58
2 1 1 1.03458492 -0.08776999 -39.02059306 -0.08776999 -0.00379484 0.66E-03 0.67E-03 1.32
2 2 2 1.03779708 -0.09194045 -38.85466294 -0.09194046 -0.00448623 0.80E-03 0.88E-03 1.32
3 1 1 1.03668921 -0.09193920 -39.02476227 -0.00416922 -0.00022985 0.31E-04 0.46E-04 2.11
3 2 2 1.04055550 -0.09691301 -38.85963550 -0.00497256 -0.00031804 0.47E-04 0.71E-04 2.11
4 1 1 1.03731403 -0.09222349 -39.02504656 -0.00028429 -0.00002119 0.29E-05 0.41E-05 2.96
4 2 2 1.04146957 -0.09730167 -38.86002415 -0.00038866 -0.00003171 0.66E-05 0.62E-05 2.96
5 1 1 1.03747386 -0.09224785 -39.02507092 -0.00002436 -0.00000165 0.22E-06 0.33E-06 3.79
5 2 2 1.04166592 -0.09734018 -38.86006266 -0.00003851 -0.00000337 0.10E-05 0.62E-06 3.79
6 1 1 1.03748959 -0.09224976 -39.02507283 -0.00000191 -0.00000011 0.23E-07 0.29E-07 4.57
6 2 2 1.04171447 -0.09734457 -38.86006706 -0.00000439 -0.00000064 0.24E-06 0.11E-06 4.57
7 1 1 1.03749428 -0.09224994 -39.02507301 -0.00000018 -0.00000002 0.26E-08 0.31E-08 5.36
7 2 2 1.04174961 -0.09734551 -38.86006799 -0.00000094 -0.00000021 0.58E-07 0.33E-07 5.36
8 1 1 1.03749680 -0.09224996 -39.02507303 -0.00000002 0.00000000 0.43E-09 0.45E-09 6.17
8 2 2 1.04176344 -0.09734575 -38.86006823 -0.00000024 -0.00000004 0.15E-07 0.75E-08 6.17
9 1 1 1.03749777 -0.09224996 -39.02507303 0.00000000 0.00000000 0.69E-10 0.81E-10 6.93
9 2 2 1.04176842 -0.09734580 -38.86006828 -0.00000005 0.00000000 0.44E-08 0.17E-08 6.93
10 1 1 1.03749806 -0.09224996 -39.02507303 0.00000000 0.00000000 0.10E-10 0.13E-10 7.70
10 2 2 1.04177150 -0.09734582 -38.86006830 -0.00000001 -0.00000003 0.11E-08 0.55E-09 7.70
11 1 1 1.03749813 -0.09224996 -39.02507303 0.00000000 0.00000000 0.21E-11 0.23E-11 8.47
11 2 2 1.04177340 -0.09734582 -38.86006830 0.00000000 0.00000000 0.35E-09 0.14E-09 8.47
Iroot_sav.ne.Iroot 1 2
Iroot_sav.ne.Iroot 1 2
Iroot_sav.ne.Iroot 1 2
Iroot_sav.ne.Iroot 1 2
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