<div dir="ltr"><div><div><div><div>dear molpro users<br><br></div>i´m running a dissociation of an aluminium dimer with a do loop on the interatomic distance, with several methods(didactical purpose).<br>all of them run fine exept the MRCI, the calculation ends with the error message (see below).<br></div>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.<br></div>i´ve tried to remove some of the cards in the wf block (like OCC or CLOSED) as well as change the active space<br></div>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).<br><div><div><div>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.<br></div><div>Does anyone have suggestion??<br></div><div>please find the input pasted on the very bottom of the file.<br></div><div>Thankyou all<br></div><div>Best regards<br></div><div>Bruno<br></div><div><br></div><div>_____________________________________________________ERROR_LOG____________________________________________________________________<br></div><div><br>1PROGRAM * CI (Multireference internally contracted CI)<br><br>Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06<br><br> Number of optimized states: 1 Roots:  1<br> Number of reference states: 1 Roots:  1<br><br> Reference symmetry:                  4  Triplet<br> Number of electrons:                26<br> Maximum number of shells:            3<br> Maximum number of spin couplings:    9<br><br> Reference space:       1 conf       1 CSFs<br> N elec internal:       6 conf       6 CSFs<br> N-1 el internal:      14 conf      22 CSFs<br> N-2 el internal:       8 conf      28 CSFs<br><br> Number of electrons in valence space:                     6<br> Maximum number of open shell orbitals in reference space: 2<br> Maximum number of open shell orbitals in internal spaces: 6<br><br><br> Number of core orbitals:         10 (  3  1  1  0  3  1  1  0 )<br> Number of closed-shell orbitals:  2 (  2  0  0  0  0  0  0  0 )<br> Number of active orbitals:       2 (  0  1  1  0  0  0  0  0 )<br> Number of external orbitals:     86 ( 16 10 10  5 18 11 11  5 )<br><br> Molecular orbitals read from record    2100.2 Type=RHF/CANONICAL (state 1.4)<br><br> Integral transformation finished. Total CPU:  0.02 sec, npass= 1 Memory used:  0.08 MW<br><br> Number of p-space configurations:  1<br><br> Reference wavefunction optimized for reference space (refopt=1)<br><br> State    Reference Energy<br>  1       -463.43084672<br><br> Number of blocks in overlap matrix:   13  Smallest eigenvalue: 0.10D+01<br> Number of N-2 electron functions:     13<br> Number of N-1 electron functions:     22<br><br> Number of internal configurations:                   1<br> Number of singly external configurations:          236<br> Number of doubly external configurations:         6325<br> Total number of contracted configurations:        6562<br> Total number of uncontracted configurations:     14009<br><br> Diagonal Coupling coefficients finished.              Storage:   1741 words, CPU-Time:     0.00 seconds.<br> Energy denominators for pairs finished in 1 passes.   Storage:  10147 words, CPU-time:     0.00 seconds.<br><br> ITER. STATE ROOT    SQ.NORM    CORR.ENERGY  TOTAL ENERGY  ENERGY CHANGE      DEN1     VAR(S)   VAR(P)     TIME<br>   1    1    1    1.00000000    0.00000000 -463.43084672   -0.00000000   -0.09910515 0.35D-01 0.30D-01    0.05<br>   2    1    1    1.06549874   -0.09889013 -463.52973685   -0.09889013   -0.00230508 0.81D-03 0.81D-03    0.08<br>   3    1    1    1.07251197   -0.10168716 -463.53253388   -0.00279703   -0.00014518 0.45D-04 0.74D-04    0.12<br>   4    1    1    1.07466868   -0.10186153 -463.53270825   -0.00017437   -0.00001818 0.14D-04 0.94D-05    0.16<br>   5    1    1    1.07549802   -0.10188601 -463.53273273   -0.00002449   -0.00000556 0.12D-04 0.20D-05    0.19<br>   6    1    1    1.07694889   -0.10191157 -463.53275829   -0.00002556   -0.00002776 0.67D-04 0.78D-05    0.23<br><br> Requested states<br>  1- 1    1<br><br> Current NROOT<br>  1- 1    1<br><br> CI VECTOR FOR STATE 1 DOES NOT OVERLAP SUFFICIENTLY WITH REFERENCE VECTORS<br><br> It may help to increase NSTATI, e.g., use OPTION,NSTATI=2<br><br> Rotated S(REF|INT)<br>                  1<br>        1    0.0250984<br> ? Error<br> ? Insufficient overlap<br> ? The problem occurs in cihdia<br></div><div>____________________________________________________________INPUT_______________________________________________________________<br><br> ***Al dimer dissociation curve<br><br> memory, 5000, m<br> gprint, orbital=20,basis,civector<br><br> do,i=1,75<br><br> r=0.5+(i-1)*0.05;<br><br> angstrom<br><br> geometry={<br> Al1<br> Al2    Al1 r<br> }<br><br><br> basis = avtz<br><br> {rhf;                                                                         !HF Method<br> occ,5,2,2,0,3,1,1,0;<br> closed,5,1,1,0,3,1,1,0;<br> wf,26,4,2;<br> save,2100.2<br> }<br><br> e_al2-hf-z3(i)=energy<br><br> {mcscf;                                                                       !MCSCF Method<br> occ,5,2,2,0,3,1,1,0;<br> closed,3,1,1,0,3,1,1,0;<br> wf,26,4,2;<br> }<br><br> e_al2-mcscf-z3(i)=energy<br><br> {uccsd(t),nocheck;                                                            ! UCCSD(t) Method<br> occ,5,2,2,0,3,1,1,0;<br> closed,5,1,1,0,3,1,1,0;<br> wf,26,4,2;<br> orbit,2100.2<br> }<br><br> e_al2-ccsdt-z3(i)=energy<br><br> {ci;                                                                          ! MRCI Method<br> occ,5,2,2,0,3,1,1,0;<br> wf,26,4,2;<br> orbit,2100.2<br> }<br><br> e_al2-mrci-z3(i)=energy<br><br> rr(i)=r<br><br> enddo<br>____________________________________________________________________________________________________________________________________<br></div></div></div></div>