Molcas Forum

Davinor

Member

Registered: 2015-12-01

Posts: 4

FFPT using dipolar field for heavy atoms

Hello,

i was trying to use the FFPT module to calculate polarizabilities of heavy ion on the CASPT2 level.
for H2O this works fine, but FFPT doesnt seem to effect calculations using heavy ions, probably due
to some conflicts with DKH or AMFI i guess.
is there any way of applying the field? or am i missing something?

attached below is a minimal example input.
any help is appreciated.

Davinor.

 &SEWARD &END
title
americium 
Symmetry
 XYZ
basis set
Am.ECP.Dolg.14s13p10d8f6g.6s6p5d4f3g.35e-MWB   
Am    0.0000000    0.0000000    0.0000000                                    
end of basis
end of input

 &FFPT &END
TITLE
 Add a small electric field in the z direction
DIPO
Z 0.100
END OF INPUT

 &SCF  &END
title 
        
CORE
Occupied
   7  6                   
ovld
 1d-9 
iterations 
 350
ivo 
end of input

 &RASSCF &END
Title
 8                            
Symmetry
 1
Spin
 7
nActEl
 6 0 0
Inactive
   7  6           
Ras2
  0 7          
LumOrb
OUTOrbitals
Canonical
ciroots  
7 7 1
ATOM
End of input  

&CASPT2 &END
nomult
conv
 1d-10
multistate = 7 1 2 3 4 5 6 7
End of input

Last edited by Davinor (2015-12-01 14:22:36)