Error when using ghost atoms

[macrauha]

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]

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