[molpro-user] calculating dipole moment using finite field

[Tatiana Korona]

Hi,

Your long comment

"!dipole moment as first energy derivative"

got divided into two lines. The second line starts from the word "first", this 
is why Molpro treats it as some unknown command.

Best wishes,

Tatiana

On Sat, 31 Mar 2018, Mahdi Yousefi Atashgah wrote:

> 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
>

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, POLAND