<div dir="ltr">Hello Everyone, <div><br></div><div>I am trying to calculate PMF of one dimensional proton transfer using Lagrange multiplier method using Semiempirical AM1 and BLYP method. BLYP <lamda> value is quite reasonable. I suppose the unit of <lamda> in case of DFT calculation is Hartree/bohr and distances are in Angstrom. </div><div><br></div><div>However  I get very different multipliers in the case of SE calculation. Do SE and DFT calculation have different units for multipliers? Can anyone tell me the unit of <lamda> in case of SE?</div><div><br></div><div><table border="0" cellpadding="0" cellspacing="0" width="319" style="border-collapse:
 collapse;width:240pt">
 <colgroup><col width="122" style="mso-width-source:userset;mso-width-alt:4461;width:92pt">
 <col width="113" style="mso-width-source:userset;mso-width-alt:4132;width:85pt">
 <col width="84" style="mso-width-source:userset;mso-width-alt:3072;width:63pt">
 </colgroup><tbody><tr height="20" style="height:15.0pt">
  <td height="20" width="122" style="height:15.0pt;width:92pt"></td>
  <td width="113" style="width:85pt">SE (AM1)</td>
  <td width="84" style="width:63pt">BLYP</td>
 </tr>
 <tr height="20" style="height:15.0pt">
  <td height="20" align="right" style="height:15.0pt">1</td>
  <td align="right">-0.0333333</td>
  <td align="right">-0.00207364</td>
 </tr>
 <tr height="20" style="height:15.0pt">
  <td height="20" align="right" style="height:15.0pt">1.1</td>
  <td align="right">-0.0696904</td>
  <td align="right">-0.03140499</td>
 </tr>
 <tr height="20" style="height:15.0pt">
  <td height="20" align="right" style="height:15.0pt">1.2</td>
  <td align="right">-0.0598259</td>
  <td align="right">-0.02256504</td>
 </tr>
 <tr height="20" style="height:15.0pt">
  <td height="20" align="right" style="height:15.0pt">1.3</td>
  <td align="right">-0.0454967</td>
  <td align="right">-0.01996602</td>
 </tr>
 <tr height="20" style="height:15.0pt">
  <td height="20" align="right" style="height:15.0pt">1.4</td>
  <td align="right">-0.0146373</td>
  <td align="right">-0.01028837</td>
 </tr>
 <tr height="20" style="height:15.0pt">
  <td height="20" align="right" style="height:15.0pt">1.5</td>
  <td align="right">-0.0174961</td>
  <td align="right">-0.00695148</td>
 </tr>
 <tr height="20" style="height:15.0pt">
  <td height="20" align="right" style="height:15.0pt">1.6</td>
  <td align="right">-0.0172387</td>
  <td align="right">-0.00747051</td>
 </tr>
 <tr height="20" style="height:15.0pt">
  <td height="20" align="right" style="height:15.0pt">1.7</td>
  <td align="right">-0.0134213</td>
  <td align="right">-0.00780511</td>
 </tr></tbody></table><br></div><div>Thank you.</div><div><br></div><div>Sincerely,</div><div><br></div><div>Bharat </div></div>