Is that possible to turn off density fitting in MP2 calculation?

[quan2019]

For example, in the following input

molecule H2 {
  0 1
  H  0.000000000000      0.000000000000      0.
  H  0.000000000000      0.000000000000     0.7414
}

set {
  reference rhf
  basis cc-pVDZ
  freeze_core false
  scf_type pk

  r_convergence 15
  e_convergence 15
  d_convergence 15
}

energy('mp2')

I know it is inefficient to do MP2 without density fitting. Nevertheless, I would like to know the result without density fitting anyway. Is that OK to use the CCSD module to produce MP2 as the non-density fitting value?

[jmisiewicz]

That works, but I suggest adding the keyword mp2_type conv. That does the MP2 without density fitting while avoiding the CC computation altogether.

[quan2019]

@jmisiewicz

mp2_type conv

Thank you very much!