Molcas Forum

cymantren

Member

Registered: 2017-09-18

Posts: 37

Error in a simple calculation

Hello OPENMOLCAS Users and developers,

I recently came across an error, which I do'nt understand:
----
++ ---------   Input file   ---------

&GATEWAY
coord = B4_d2h.xyz
basis = 6-31G**

>>> EXPORT MOLCAS_MAXITER = 150

>>> DO WHILE

  &SCF
     RHF

  &SEWARD

  &SLAPAF

>>> END DO

&MCKINLEY

&GRID_IT

-- ----------------------------------

--- Start Module: gateway at Sun Oct  6 11:47:57 2019 ---

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

                                              &GATEWAY

                                   only a single process is used
                       available to each process: 2.0 GB of memory, 2 threads
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

      Found SYMMETRY generators: x y z

++    Symmetry information:
      ---------------------

                    --- Group Generators ---
                    Reflection in the yz-plane  
                    Reflection in the xz-plane  
                    Reflection in the xy-plane  

                    Character Table for D2h

                             E   s(yz) s(xz) C2(z) s(xy) C2(y) C2(x)   i  
                    ag       1     1     1     1     1     1     1     1  
                    b3u      1    -1     1    -1     1    -1     1    -1  x
                    b2u      1     1    -1    -1     1     1    -1    -1  y
                    b1g      1    -1    -1     1     1    -1    -1     1  xy, Rz
                    b1u      1     1     1     1    -1    -1    -1    -1  z
                    b2g      1    -1     1    -1    -1     1    -1     1  xz, Ry
                    b3g      1     1    -1    -1    -1    -1     1     1  yz, Rx
                    au       1    -1    -1     1    -1     1     1    -1  I
--


++    Basis set information:
      ----------------------


      Basis set label: B.6-31G**.........

      Electronic valence basis set:
      ------------------
      Associated Effective Charge   5.000000 au
      Associated Actual Charge      5.000000 au
      Nuclear Model: Point charge

      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s      10       3        X                  
         p       4       2        X                  
         d       1       1        X                  
--


++    Molecular structure info:
      -------------------------

                    ************************************************ 
                    **** Cartesian Coordinates / Bohr, Angstrom **** 
                    ************************************************ 

     Center  Label                x              y              z                     x              y              z
        1      B1               0.000000      -1.925070       0.000000              0.000000      -1.018703       0.000000
        2      B1               0.000000       1.925070       0.000000              0.000000       1.018703       0.000000
        3      B2               0.000000       0.000000      -2.103370              0.000000       0.000000      -1.113056
        4      B2               0.000000       0.000000       2.103370              0.000000       0.000000       1.113056

                    *************************************** 
                    *    InterNuclear Distances / Bohr    * 
                    *************************************** 

               1 B1            2 B1            3 B2            4 B2    
    1 B1       0.000000
    2 B1       3.850141        0.000000
    3 B2       2.851327        2.851327        0.000000
    4 B2       2.851327        2.851327        4.206741        0.000000

                    ******************************************* 
                    *    InterNuclear Distances / Angstrom    * 
                    ******************************************* 

               1 B1            2 B1            3 B2            4 B2    
    1 B1       0.000000
    2 B1       2.037407        0.000000
    3 B2       1.508857        1.508857        0.000000
    4 B2       1.508857        1.508857        2.226111        0.000000

                    ************************************** 
                    *    Valence Bond Angles / Degree    * 
                    ************************************** 
                          Atom centers                 Phi
                      3 B2       1 B1       4 B2        95.07
                      3 B2       2 B1       4 B2        95.07
                      1 B1       3 B2       2 B1        84.93
                      1 B1       4 B2       2 B1        84.93

           ***************************************************************
           *              Valence Dihedral Angles / Degree               *
           ***************************************************************
                    Atom centers                       Phi1     Phi2     Theta 
           2 B1       3 B2       1 B1       4 B2         84.93    95.07    -0.00
           1 B1       3 B2       2 B1       4 B2         84.93    95.07    -0.00
           2 B1       4 B2       1 B1       3 B2         84.93    95.07     0.00
           1 B1       4 B2       2 B1       3 B2         84.93    95.07    -0.00
--


            Nuclear Potential Energy             47.50750675 au

--- Stop Module: gateway at Sun Oct  6 11:47:58 2019 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
    
--- Module gateway spent 1 second ---

>>> EXPORT MOLCAS_MAXITER = 150

--- Start Module: scf at Sun Oct  6 11:47:58 2019 ---

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

                                                &SCF

                                   only a single process is used
                       available to each process: 2.0 GB of memory, 2 threads
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    [b]Location: get_iScalar                                                ###
 ###                                                                         ###
 ###                                                                         ###
 ###    Data not defined FMM      [/b]                                           ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
--- Stop Module: scf at Sun Oct  6 11:47:58 2019 /rc=_RC_INTERNAL_ERROR_ ---
*** files: xmldump
    

>>> END DO

    Timing: Wall=1.60 User=0.79 System=0.49

--------------------------------------------------------------------

The program detect the correct symmetry-group D2h, however later it produces an error.
Does anyone can help me to figure out what goes wrong ?!

Thank you an advance !

Best Greetings

Alfred

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,203

Re: Error in a simple calculation

You should have SEWARD before SCF.