Hexadecapole moment

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Carlos Santander

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Sep 15, 2021, 1:46:39 PM9/15/21
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Dear Molpro Comunity,

I am trying to calculate the hexadecapole moment of H2 using the finite field method, but I've got a value (-7.4933 AU) different than the one found in the literature (0.3177 a.u.) (10.1063/1.4833676). I don't know what I am doing wrong.

Thanks in advance for any help.

This is my input: 

memory,475,M;

gthresh,oneint=1.d-13,twoint=1.d-13,prefac=1.d-15,energy=1.d-9

rlish= 0.76664 ANGSTROM

geometry={H1;H2,H1,rlish}

fields=[0.000001,-0.000001] 

basis=AV5Z

do i=1,#fields                 

  field,zzzz,fields(i)            

  hf

  ccsd(t)

  e(i)=energy                   

enddo

fdiv=(e(1)-e(2))/(fields(1)-fields(2))

table,e(1), e(2),fdiv

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