[molpro-user] calculating dipole moment using finite field

[Mahdi Yousefi Atashgah]

Hi,
I'm trying to calculate AlCl dipole moment at equilibrium using finite
field by below input:


***,AlCl finite field calculations
ANGSTROM
r=[2.130143]                !set geometry parameters
 geometry={Al;Cl,Al,r}
basis=aug-cc-pv6z                        !define default basis
field=[0,0.0003,-0.0003]             !define finite field strengths
$method=[hf,casscf,ccsd,ccsd(t)]

k=0
 do i=1,#field                      !loop over fields
 dip,,,field(i)                   !add finite field to H
do m=1,#method                   !loop over methods
  k=k+1
  $method(m)                     !calculate energy
!expec,dm   !calculate dipole moments for ACPF
   e(k)=energy                    !save energy
enddo
enddo
k=0
 n=#method
do m=1,#method
 k=k+1
 energ(m)=e(k)
 dipmz(m)=(e(k+n)-e(k+2*n))/(field(2)-field(3))   !dipole moment as
first energy derivative

dpolz(m)=(e(k+n)+e(k+2*n)-2*e(k))/((field(2)-field(1))*(field(3)-field(1)))
 !polarizability as second der.
enddo

table,method,energ,dipmz,dpolz
 title,results for AlCl, r=$R


however, the output gives me below error:
 SETTING E(6)           =      -701.56161745  HARTREE

 SETTING K              =         0.00000000

 SETTING N              =         2.00000000


 DO M                   =         1.00000000
 SETTING K              =         1.00000000

 SETTING ENERG(1)       =      -701.51812000  HARTREE

 SETTING DIPMZ(1)       =        -0.57529364  HARTREE

 ? Error
 ? Command FIRST not found
 ? The problem occurs in get_commandset


can anyone please help me to solve this problem

thank you
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