[molpro-user] question about energy scale

Yusuke Nakagawa yusuke at amo.t.u-tokyo.ac.jp
Tue May 29 08:54:49 BST 2007


 Dear molpro user,

 I'm challenging to calculate the bond length - energy curve of dimer  with bond length being some nm scale, but using the 'merge' command, the curve is calculated to be flat.
 I want to call into account long range interaction between two atoms,
and display the results more minutely.

 Is there any command which calculates the long range interaction such as dipole-dipole interaction?  Can the result be displayed to the order of 10^(-10) or under? 

 Thank you in advance.


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 Yusuke Nakagawa
 Department of Applied Physics,School of Engineering, The University of Tokyo
 Hongo 7-3-1, Bunkyo-ku, Tokyo 113-8656, JAPAN
 phone:+81 (0)3-5841-6847

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