Author Topic: Error when using ghost atoms  (Read 1756 times)

macrauha

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Error when using ghost atoms
« on: August 27, 2015, 01:13:48 pm »
Hi,

I'm analyzing interaction energy of dimers at RI-SCS-MP2 level. Single point calculations at RI-JK-HF/RI-SCS-MP2 level go normally. I then do cpc creating new calculation, where I change the control file making the other fragment to consist of ghost atoms, ie
Code: [Select]
au 70                                                                          \
   basis =au def2-QZVPP                                                        \
   ecp   =au def2-ecp                                                          \
   cbas  =au def2-QZVPP                                                        \
   jkbas =au def2-QZVPP                                                        \
   charge=  0.00000000
and so on for all of the atoms. When running ridft I get the error

Code: [Select]
i/o-error : input variable is not real


 WARNING : <rdebbs> could not read properly from string
0.00000000                                                                                                                 

  $atoms : missing charge in charge=
    0.00000000                                                 
 
 MODTRACE: no modules on stack

  Fatal error in <setatattrib>
 ridft ended abnormally

What am I doing incorrectly?

Arnim

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Re: Error when using ghost atoms
« Reply #1 on: September 15, 2015, 04:06:02 pm »
Hi,

you could use the jobbsse script the set up the calculations for you.
Maybe by comparing, you could see what is wrong with your manually created set up.

Cheers,
Arnim