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howto:ic-qmmm

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howto:ic-qmmm [2017/09/29 15:25]
dgolze [Example input files]
howto:ic-qmmm [2017/09/29 15:26] (current)
dgolze [Print options]
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 ===== Print options ===== ===== Print options =====
  
-The detailed ​energy information and the normalized IC coefficients $q_a$ can be printed out by [[inp>​FORCE_EVAL/​QMMM/​PRINT/​IMAGE_CHARGE_INFO|IMAGE_CHARGE_INFO]]. The normalized IC coefficients are defined as $q_a =  c_a\left(\frac{\alpha}{\pi}\right)^{-\frac{3}{2}}$,​ where $\alpha$ is the width of the Gaussian.+Detailed ​energy information and the normalized IC coefficients $q_a$ can be printed out by [[inp>​FORCE_EVAL/​QMMM/​PRINT/​IMAGE_CHARGE_INFO|IMAGE_CHARGE_INFO]]. The normalized IC coefficients are defined as $q_a =  c_a\left(\frac{\alpha}{\pi}\right)^{-\frac{3}{2}}$,​ where $\alpha$ is the width of the Gaussian.
 <code cp2k> <code cp2k>
 &QMMM &QMMM
howto/ic-qmmm.txt ยท Last modified: 2017/09/29 15:26 by dgolze