Molcas Forum

Alessandro

Member

Registered: 2024-09-24

Posts: 9

Error with Mckinley for SA-RASSCF excited state

Good morning,

I'm trying to get the frequencies, using the Mckinley module, of a highly excited state coming from a SA-RASSCF calculation:

&gateway
coord
6
Angstrom
O 1.3832027274 0.0005305073 -0.1113010031
H 1.7431113123 0.7547042488 0.3616213140
H 1.7415847054 -0.7598653852 0.3527901748
O -1.5136862649 -0.0010516718 0.1210592194
H -1.8809444243 0.0041975492 -0.7638747932
H -0.5598832934 0.0051329031 -0.0286024265

basis
cc-pvtz

group
c1

ricd

angm
0 0 0

&SEWARD

&SCF

&RASSCF
inactive
3
ras1
1
ras2
6
ras3
3
nactel
14 1 1
spin
1
hexs
1
1
ciroot
3 3 1
RLXR
2

&MCKINLEY

The calculation proceeds fine till the &MCLR section. Then, even if it recognizes the right root, it gives an error:

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

                                               &MCLR

                                   only a single process is used
                       available to each process: 60 GB of memory, 16 threads
                                            pid: 993716
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

 OrdInt status: non-squared
 iMethod:                    2                    2

++   Wave function specifications:
     -----------------------------

     Number of closed shell electrons              6
     Number of electrons in active shells         14
     Max number of holes in RAS1 space             1
     Max number of electrons in RAS3 space         1
     Number of inactive orbitals                   3
     Number of active orbitals                    10
     Number of secondary orbitals                103
     Spin quantum number                         0.0
     State symmetry                                1
     Number of roots                               3
     States considered                             1     2     3
     Weights                                   0.333 0.333 0.333

     Symmetry species                              1
     Skiped sym. species                           0
     Frozen orbitals                               0
     Inactive orbitals                             3
     Active orbitals                              10
     RAS1 orbitals                                 1
     RAS2 orbitals                                 6
     RAS3 orbitals                                 3
     Deleted orbitals                              0
     Number of basis functions                   116
     Number of Orbitals                          116
     Number of configurations                       22
     Number of combinations                       22
     Natural orbitals are used in the last CI
     RASSCF state energy =           -151.8464388682
     Size of explicit Hamiltonian in PCG:        100
--

     Convergence threshold=               1.0000E-04
     Max number of iterations in PCG:            200

++   Perturbation specifications:
     ----------------------------

     Number of perturbations in each symmetry    6
     Type of perturbation:                       SEWARD          
--

++   Perturbations:
     --------------

     -------------------------------------
      No.    Symmetry    Center Direction 
     -------------------------------------
       1       a             X
       2       a             Y
       3       a             Z
       4       a            MLTPL  1 X
       5       a            MLTPL  1 Y
       6       a            MLTPL  1 Z
     -------------------------------------
--


     Linear response function is computed for root no. =   2

  Reordering of the Cholesky vectors to full storage. 
  Elapsed time for the reordering section:    4.0000000000000008E-002
  CPU time for the reordering section:    4.0000000000000008E-002

 TIMING INFORMATION:   CPU(s)   %CPU   Elapsed(s)
 Transformation          1.56   98.1         1.59
 Generation              1.25   99.2         1.26
 TOTAL                   2.85   87.4         3.26

 Error in DGETRF called from prec
--- Stop Module: mclr at Mon Mar  3 12:06:46 2025 /rc=-6 ---
*** files: xmldump
    saved to directory /home/alessandro/water_dimer/calc/
--- Module mclr spent 4 seconds ---

.########################.
.# Non-zero return code #.
.########################.

How can I fix this. I am doing it to then run a Wigner sampling with the dynamix Tools and then run an MD over the excited state.

Thank you in advance