<options>
<molpol help="Molecular polarizability calculator (and optimizer)" label="tool:molpol">
<mpsfiles>
<input help="mps input file">CH4_h.mps</input>
<output help="mps output file">CH4_h.mps</output>
<polar help="xml file with infos on polarizability tensor">output.xml</polar>
</mpsfiles>
<induction>
<expdamp help="Thole sharpness parameter">0.39000</expdamp>
<wSOR help="mixing factor for convergence">0.35000</wSOR>
<maxiter help="maximum number of iterations">1024</maxiter>
<tolerance help="rel. tolerance for induced moments">0.00001</tolerance>
</induction>
<target>
<optimize help="if 'true', refine atomic polarizabilities to match molecular polarizable volume specified in target.molpol">true</optimize>
<molpol help="target polarizability tensor in format xx xy xz yy yz zz (this should be in the eigen-frame, hence xy = xz = yz = 0), if optimize=true the associated polarizable volume will be matched iteratively and the resulting set of polar sites written to mpsfiles.output">1.4451 0.0 0.0 2.0267 0.0 2.0267</molpol>
<tolerance help="relative tolerance when optimizing the polarizable volume">0.00001</tolerance>
</target>
</molpol>
</options>