reforming Gaussian user


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9:09:15 AM PST - Wed, Jan 13th 2016
looking for a little help with Syntax- interested in selenium-cesium salts; been running trial cesium methylselenide;
trying to run carbon and hydrogen with 6-31G* and Cesium and Selenium with LANL08; from error messages, looks like i need to set charges- can someone suggest how to fix the syntax to get this to run with MP2 optimiziation

  1. ================================================================
  2. NWChem input file made in Gabedit
  3. ================================================================

charge 0


geometry
C  -3.844301 4.526917 -12.172369

H  -4.171634 3.870637 -12.978749

Se  -5.045227 5.281263 -11.611687

H  -3.114974 5.239638 -12.557353

H  -3.387928 3.931306 -11.381754

Cs  -7.241826 6.632592 -10.568067
end

basis "ao basis" spherical
carbon library 6-31G* 

hydrogen library 6-31G*

se library LANL08

cs library LANL08
end

  2. SCF on the full system #

unset scf:* # This restores the defaults
charge 0
set atomscf:tags_z Se Cs
set atomscf:z -1 1
scf
sextet

vectors fragment ring.mo imid.mo fe.mo water.mo

maxiter 50
end
scf
Singlet

maxiter 150

thresh 1e-6

rhf
end
mp2
freeze core atomic
  1. freeze virtual 5
  2. tight
  3. print
  4. noprint
  5. riapprox V
  6. riapprox SVS
end

task MP2 optimize