para.xml.bkp

<?xml version="1.0"?>
<nm12_parameters><!-- DO NOT HAVE ANY NEWLINE ABOVE THIS, IT CONFUSES THE PARSER GOD KNOWS WHY -->
    <Meta_info>                                         <!-- Some common/general info, only part of which is currently read by the code.     -->
        <Version>   0.2         </Version>
        <Author>    RK          </Author>
        <Ref>       unpublished </Ref>
        <Comment>   [04/2013] Exponents for all elements, adjusted D3 scaling, repulsive up to Kr, eta_0 for all  </Comment>
    </Meta_info>
    <General_parameters>                                 <!-- A general placeholder for additional common options/parameters we might need. -->
        <D3_s6>     1.000 </D3_s6>                       <!-- Parameter for scaling of Grimme D3 -->
        <D3_sr6>    0.400 </D3_sr6>                      <!-- Parameter for scaling of Grimme D3 -->
        <D3_s8>     0.361 </D3_s8>                       <!-- Parameter for scaling of Grimme D3 -->
    </General_parameters>                         
    <Element name="H">
        <Z>                      1              </Z>
        <Zeff>           1.0000000           </Zeff>
        <Energy>        -1.2010034         </Energy>
        <Charge_width>   0.2363000   </Charge_width>
        <Electron_shell n="1" l="0">
            <Zeta>           1.2619947           </Zeta>
            <H_core>        -0.9914750         </H_core>
            <Occ>            1.0000000            </Occ>
            <N>                      1              </N>
        </Electron_shell>
        <SCP>
        </SCP>
        <Repulsive>
            <A>    4.9469020 </A>
            <C>    5.9827260 </C>
            <D>    3.6885400 </D>
        </Repulsive>
    </Element>
    <Element name="O">
        <Z>                      8              </Z>
        <Zeff>           6.0000000           </Zeff>
        <Energy>        -27.3762533         </Energy>
        <Charge_width>   0.2448300   </Charge_width>
        <Electron_shell n="1" l="0">
            <Zeta>           2.1163084           </Zeta>
            <H_core>        -2.6715280         </H_core>
            <Occ>            2.0000000            </Occ>
            <N>                      2              </N>
        </Electron_shell>
        <Electron_shell n="1" l="1">
            <Zeta>           2.2871721           </Zeta>
            <H_core>        -4.0763620         </H_core>
            <Occ>            4.0000000            </Occ>
            <N>                      2              </N>
        </Electron_shell>
        <SCP>
            <Eta l="1">      0.0000000         </Eta>
        </SCP>
        <Repulsive>
            <A>    4.5910180 </A>
            <C>   273.0330410 </C>
            <D>   41.0799110 </D>
        </Repulsive>
    </Element>
</nm12_parameters>