[molpro-user] What is the definition of electric field gradient in molpro 2009?

cong.wang cong.wang at helsinki.fi
Thu Jan 14 14:09:27 GMT 2010

Dear everyone,


  Excuse me, I have a question about the electric field gradient in
molpro 2009. In the manual section 6.13, it is said

FG 	1 	FGXX, FGYY, FGZZ, FGXY, FGXZ, FGYZ 	electric field gradients

 What is the mathematical definition of this quantity? In Dalton
program 2.0, they defined as (in P167)

  .EFGCAR Cartesian electric field gradient integrals

  1/3 \frac{ 3 r_k r_k^T - r_k^T r_k I}{r_k^5}

  Does molpro uses the same definition including prefactor or anything

  Thank you very much
  Best regards
  Cong Wang

  Ph. D. Student
 Department of Chemistry
 Laboratory for Instruction in Swedish
 University of Helsinki
 A.I. Virtanens plats 1
 P.O. Box 55
 FI-00014 University of Helsinki

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