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#1 2016-01-17 21:55:36

abid
Member
Registered: 2015-11-12
Posts: 41

Vibrational frequency calculations on CASSCF calculations

I want to calculate vib. freq. using MCKINLEY on CASSCF based calculations. How can I do this for water molecule as example.
Thanks in advance

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#2 2016-01-18 09:38:49

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 1,202

Re: Vibrational frequency calculations on CASSCF calculations

Have you even tried? Have you read the documentation ("6.29 mckinley" and "10.2.1 Ground state optimizations and vibrational analysis")?

&GATEWAY
  Coord = 3
    Water (Angstrom units)
    O -0.37186206  0.00417606  0.26294314
    H -0.25796654 -0.00208820 -0.75924209
    H  0.62982860 -0.00208785  0.49628895
  Basis = STO-3G
  Group = NoSym

&SEWARD

&SCF

&RASSCF
  Charge = 0
  Ras2   = 6
  NActEl = 8 0 0

&MCKINLEY

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