Molcas Forum

shuyunZhang

Member

Registered: 2022-03-23

Posts: 6

Non-adiabatic couplings -Convergence problem

Dear all,I am trying the example of computational electron coupling in the manual, but no convergence all the time, I would like to consult how I should modify input to make it work properly.
Here is my input:

&GATEWAY
Coord = acrolein.xyz
Basis = cc-pVDZ
Group = NoSymm
Constraints
a = Ediff 1 2
Values
a = 0.0
End of constraints
>>> DoWhile
&SEWARD
>>> If (iter = 1)
&SCF
&MBPT2
PrPt
>>> EndIf
&RASSCF
FileOrb = $Project.MP2Orb
Charge = 0
NActEl = 6 0 0
RAS2 = 5
CIRoot = 4 4 1
&SLAPAF
>>> EndDo

error is as follow:

                    ************************************** 
                    *    Valence Bond Angles / Degree    * 
                    ************************************** 
                          Atom centers                 Phi
                      3 C3       2 C2       7 H7       119.28
                      3 C3       2 C2       8 H8       119.17
                      7 H7       2 C2       8 H8       115.17
                      2 C2       3 C3       4 C4       119.41
                      2 C2       3 C3       6 H6       119.97
                      4 C4       3 C3       6 H6       120.57
                      1 O1       4 C4       3 C3       136.86
                      1 O1       4 C4       5 H5        92.91
                      3 C3       4 C4       5 H5       129.98
 
           ***************************************************************
           *              Valence Dihedral Angles / Degree               *
           ***************************************************************
                    Atom centers                       Phi1     Phi2     Theta 
           4 C4       3 C3       2 C2       7 H7        119.41   119.28  -105.01
           4 C4       3 C3       2 C2       8 H8        119.41   119.17   104.36
           6 H6       3 C3       2 C2       7 H7        119.97   119.28    77.51
           6 H6       3 C3       2 C2       8 H8        119.97   119.17   -73.13
           2 C2       3 C3       4 C4       5 H5        119.41   129.98    -0.23
           1 O1       4 C4       3 C3       2 C2        136.86   119.41  -172.96
           1 O1       4 C4       3 C3       6 H6        136.86   120.57     4.52
           5 H5       4 C4       3 C3       6 H6        129.98   120.57   177.24
--
--- Stop Module: slapaf at Tue Apr  9 22:56:40 2024 /rc=_RC_CONTINUE_LOOP_ ---
*** files: areolin.geo.molden areolin.structure areolin.Opt.xyz xmldump
    saved to directory /home/zhangshuyun/openmolcas/nonadiabatic-coupling/areolin

>>> END DO

.#######################.
.# Convergence problem #.
.#######################.

    Timing: Wall=1109.80 User=778.87 System=141.68

looking forward to your reply very much!