[molpro-user] CI VECTOR FOR STATE 1 DOES NOT OVERLAP SUFFICIENTLY WITH REFERENCE VECTORS
Bruno Pescara
pescarabruno at gmail.com
Tue Sep 16 15:13:49 BST 2014
dear molpro users
i´m running a dissociation of an aluminium dimer with a do loop on the
interatomic distance, with several methods(didactical purpose).
all of them run fine exept the MRCI, the calculation ends with the error
message (see below).
I´ve already tried to set NSTATI with differents values, but then the
number of state (any number bigger than one) is too high in respect to the
configuration.
i´ve tried to remove some of the cards in the wf block (like OCC or CLOSED)
as well as change the active space
i´ve also tried to change the type of molecular orbital dump from where to
read (see below that the molecular orbital read are RHF type).
since the starting distance is very small (0.5 angstrom) i´ve tried a
single point calculation around the eq.point(2.5 ang.) but it doesn´t work
neither.
Does anyone have suggestion??
please find the input pasted on the very bottom of the file.
Thankyou all
Best regards
Bruno
_____________________________________________________ERROR_LOG____________________________________________________________________
1PROGRAM * CI (Multireference internally contracted CI)
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 4 Triplet
Number of electrons: 26
Maximum number of shells: 3
Maximum number of spin couplings: 9
Reference space: 1 conf 1 CSFs
N elec internal: 6 conf 6 CSFs
N-1 el internal: 14 conf 22 CSFs
N-2 el internal: 8 conf 28 CSFs
Number of electrons in valence space: 6
Maximum number of open shell orbitals in reference space: 2
Maximum number of open shell orbitals in internal spaces: 6
Number of core orbitals: 10 ( 3 1 1 0 3 1 1 0 )
Number of closed-shell orbitals: 2 ( 2 0 0 0 0 0 0 0 )
Number of active orbitals: 2 ( 0 1 1 0 0 0 0 0 )
Number of external orbitals: 86 ( 16 10 10 5 18 11 11 5 )
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state
1.4)
Integral transformation finished. Total CPU: 0.02 sec, npass= 1 Memory
used: 0.08 MW
Number of p-space configurations: 1
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -463.43084672
Number of blocks in overlap matrix: 13 Smallest eigenvalue: 0.10D+01
Number of N-2 electron functions: 13
Number of N-1 electron functions: 22
Number of internal configurations: 1
Number of singly external configurations: 236
Number of doubly external configurations: 6325
Total number of contracted configurations: 6562
Total number of uncontracted configurations: 14009
Diagonal Coupling coefficients finished. Storage: 1741
words, CPU-Time: 0.00 seconds.
Energy denominators for pairs finished in 1 passes. Storage: 10147
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 1.00000000 0.00000000 -463.43084672
-0.00000000 -0.09910515 0.35D-01 0.30D-01 0.05
2 1 1 1.06549874 -0.09889013 -463.52973685
-0.09889013 -0.00230508 0.81D-03 0.81D-03 0.08
3 1 1 1.07251197 -0.10168716 -463.53253388
-0.00279703 -0.00014518 0.45D-04 0.74D-04 0.12
4 1 1 1.07466868 -0.10186153 -463.53270825
-0.00017437 -0.00001818 0.14D-04 0.94D-05 0.16
5 1 1 1.07549802 -0.10188601 -463.53273273
-0.00002449 -0.00000556 0.12D-04 0.20D-05 0.19
6 1 1 1.07694889 -0.10191157 -463.53275829
-0.00002556 -0.00002776 0.67D-04 0.78D-05 0.23
Requested states
1- 1 1
Current NROOT
1- 1 1
CI VECTOR FOR STATE 1 DOES NOT OVERLAP SUFFICIENTLY WITH REFERENCE VECTORS
It may help to increase NSTATI, e.g., use OPTION,NSTATI=2
Rotated S(REF|INT)
1
1 0.0250984
? Error
? Insufficient overlap
? The problem occurs in cihdia
____________________________________________________________INPUT_______________________________________________________________
***Al dimer dissociation curve
memory, 5000, m
gprint, orbital=20,basis,civector
do,i=1,75
r=0.5+(i-1)*0.05;
angstrom
geometry={
Al1
Al2 Al1 r
}
basis = avtz
{rhf;
!HF Method
occ,5,2,2,0,3,1,1,0;
closed,5,1,1,0,3,1,1,0;
wf,26,4,2;
save,2100.2
}
e_al2-hf-z3(i)=energy
{mcscf;
!MCSCF Method
occ,5,2,2,0,3,1,1,0;
closed,3,1,1,0,3,1,1,0;
wf,26,4,2;
}
e_al2-mcscf-z3(i)=energy
{uccsd(t),nocheck;
! UCCSD(t) Method
occ,5,2,2,0,3,1,1,0;
closed,5,1,1,0,3,1,1,0;
wf,26,4,2;
orbit,2100.2
}
e_al2-ccsdt-z3(i)=energy
{ci;
! MRCI Method
occ,5,2,2,0,3,1,1,0;
wf,26,4,2;
orbit,2100.2
}
e_al2-mrci-z3(i)=energy
rr(i)=r
enddo
____________________________________________________________________________________________________________________________________
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