cadpac does not support generally contracted basis sets. Look into manual for alaska or rs2 gradient programs.

Dear Adam Kubas,

Thanks for the prompt reply. I should have seen carefully the manual sorry.

Though I read about RS2 to calculate gradient earlier but, I though it as CASPT2 which is computationally cost effective.

Dear Adam Kubas,

Sorry for interrupting you again. As you suggested, I have used RS2 to calculate gradient in optimization and till optimization it worked perfectly fine. But, if I calculate frequencies after optimization it is giving frequencies which makes no sense to me. To test that I have done optimization and frequency calculation for ozone by including all 9 p orbitals in cas space. Here is the input of corresponding calculation.

------- INPUT

symmetry,nosym

basis=avtz

geometry={

O

O 1 oo2

O 1 oo3 2 ooo

}

oo2 = 1.286 Ang

oo3 = 1.286 Ang

ooo = 116 Degree

{hf

}

{multi

occ,15

closed,6

wf,24,1,0

state,2

}

{rs2;noexc;wf,24,1,0}

optg

frequencies

-------------

Where might I can go wrong? BTW for this calculation I got 813, 1095, 3224 cm-1 as frequencies.

Thanks

Mahesh