Molcas Forum

moev96

Member

Registered: 2020-11-02

Posts: 13

Calculation: Molecule on a substrate

Hello,

I am trying to run a calculation with around 400 atoms to model a molecule on a substrate (silver substrate). I replaced the atoms at the edge of the substrate with hydrogens, to deal with the borders.

However my calculation always runs into an error in the SEWARD (see below). What is the complete meaning of this and where does it come from?

Thanks to all who could help me

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                                              &SEWARD

                       only a single process is used, running in SERIAL mode
                       available to each process: 120 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

               SEWARD will generate:
                  Multipole Moment integrals up to order  2
                  Kinetic Energy integrals
                  Nuclear Attraction integrals (point charge)
                  One-Electron Hamiltonian integrals
                  Velocity integrals

                   Integrals are discarded if absolute value <: 0.10E-13
                   Integral cutoff threshold is set to       <: 0.10E-15

            Nuclear Potential Energy        2632975.91002198 au


      Basis set specifications :
      Symmetry species         a  
      Basis functions         6182

 ###############################################################################
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 ###    Location: get_dArray                                                 ###
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 ###    Data of wrong length: Nuclear Charge                                 ###
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 ###############################################################################
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--- Stop Module:  seward at Sat Nov 14 14:50:17 2020 /rc= _INTERNAL_ERROR_ ---
--- Module seward spent 50 minutes and 11 seconds 
Non-zero return code - check program input/output
--- Stop Module:  auto at Sat Nov 14 14:50:17 2020 /rc= _INTERNAL_ERROR_ ---
--- Module auto spent 50 minutes and 11 seconds 
--- Stop Module:  auto at Sat Nov 14 14:50:17 2020 /rc= _INTERNAL_ERROR_ ---
--- Module auto spent 50 minutes and 11 seconds