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calculation-d3e28316.rst

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calculation

Implementation level
Type Status
CML extraction template image1
HTML5 representation image2
Template attributes
Attribute Value
source GronOR cml
id calculation
xml:base calculation.xml

Input

Hamiltonian Matrix

      |           D0D0                D0D1                D1D0                D1D1                S+T-                T-S+
------- -2226.8707457990 211.0489728688 211.0489726228 -19.9629863553 -4.9871257809 4.9871257683

D0D1 | 211.0489728688 -2226.7721867933 -20.0448405818 211.1018460174 40.0814367639 -6.4084081854 D1D0 | 211.0489726228 -20.0448405818 -2226.7721872776 211.1018463086 6.4084081738 -40.0814367779 D1D1 | -19.9629863553 211.1018460174 211.1018463086 -2226.6715030441 2.0587190645 -2.0587190795 S+T- | -4.9871257809 40.0814367639 6.4084081738 2.0587190645 -2226.7015912963 0.2325834201 T-S+ | 4.9871257683 -6.4084081854 -40.0814367779 -2.0587190795 0.2325834201 -2226.7015926766

Overlap Matrix

          D0D0 D0D1 D1D0 D1D1 S+T- T-S+
------- 1.0000000000 -0.0947756689 -0.0947756689 0.0089651567 0.0022392025 -0.0022392025

D0D1 | -0.0947756689 1.0000000000 0.0090019108 -0.0948032309 -0.0179976344 0.0028778301 D1D0 | -0.0947756689 0.0090019108 1.0000000000 -0.0948032309 -0.0028778301 0.0179976344 D1D1 | 0.0089651567 -0.0948032309 -0.0948032309 1.0000000000 -0.0009243991 0.0009243991 S+T- | 0.0022392025 -0.0179976344 -0.0028778301 -0.0009243991 1.0000000000 -0.0001044320 T-S+ | -0.0022392025 0.0028778301 0.0179976344 0.0009243991 -0.0001044320 1.0000000000

Electronic Couplings (meV)

          D0D0 D0D1 D1D0 D1D1 S+T- T-S+
-------

D0D1 | 13.1473567327 D1D0 | 13.1399717369 9.9090449490 D1D1 | 9.9522490104 39.0116461388 39.0190115508 S+T- | -24.5083990510 148.0854100176 6.4686515963 10.1262509640 T-S+ | 24.5080124776 -6.4689331970 -148.0853331109 -10.1266443217 1.2099100323

NOCI energies and wave functions

State: 1 2 3 4 5 6

Energy (Eh): -2226.8711066453 -2226.7728615919 -2226.7718376522 -2226.7010876001 -2226.7010815801 -2226.6706797744

Relative (eV): 0.0000000000 2.6733854459 2.7012482789 4.6264562467 4.6266200591 5.4538957532

MEBF: D0D0 -1.0062136649 0.0000165534 0.0755053546 0.0003401631 -0.0000393956 -0.0065507246

D0D1 -0.0422217428 -0.7079101215 0.7101668274 -0.0549249107 0.0639748192 -0.0647338595 D1D0 -0.0422244929 0.7082578900 0.7098194968 -0.0680962015 -0.0497249593 -0.0647364306 D1D1 0.0009837177 0.0000097006 0.0469737914 0.0310762314 -0.0035998672 -1.0074977322 S+T- -0.0035025739 0.0462487756 -0.0492457436 -0.6190941709 0.7821453429 -0.0271046110 T-S+ 0.0035024695 0.0462733969 0.0492238937 0.7815064035 0.6199004383 0.0271044646

Output text

<comment class="example.output" id="noci">    
        <module dictRef="cc:calculation" id="NOCI">
            <module dictRef="gr:matrices" id="normalized">
                <propertyList>
                    <property dictRef="gr:hamiltonian" id="standard">
                          <matrix dataType="xsd:double" units="nonsi:hartree" delimiter="|" columns="6" rows="6">-2226.8707457990|211.0489728688|211.0489726228|-19.9629863553|-4.9871257809|4.9871257683|211.0489728688|-2226.7721867933|-20.0448405818|211.1018460174|40.0814367639|-6.4084081854|211.0489726228|-20.0448405818|-2226.7721872776|211.1018463086|6.4084081738|-40.0814367779|-19.9629863553|211.1018460174|211.1018463086|-2226.6715030441|2.0587190645|-2.0587190795|-4.9871257809|40.0814367639|6.4084081738|2.0587190645|-2226.7015912963|0.2325834201|4.9871257683|-6.4084081854|-40.0814367779|-2.0587190795|0.2325834201|-2226.7015926766</matrix>
                    </property>
                    <property dictRef="gr:overlap">
                          <matrix dataType="xsd:double" dictRef="gr:overlap" delimiter="|" columns="6" rows="6">1.0000000000|-0.0947756689|-0.0947756689|0.0089651567|0.0022392025|-0.0022392025|-0.0947756689|1.0000000000|0.0090019108|-0.0948032309|-0.0179976344|0.0028778301|-0.0947756689|0.0090019108|1.0000000000|-0.0948032309|-0.0028778301|0.0179976344|0.0089651567|-0.0948032309|-0.0948032309|1.0000000000|-0.0009243991|0.0009243991|0.0022392025|-0.0179976344|-0.0028778301|-0.0009243991|1.0000000000|-0.0001044320|-0.0022392025|0.0028778301|0.0179976344|0.0009243991|-0.0001044320|1.0000000000</matrix>
                    </property>
                </propertyList>
            </module>
            <module dictRef="gr:nociStates">
                <module dictRef="gr:nociroot">
                    <propertyList>
                        <property dictRef="gr:rootNumber">
                            <scalar dataType="xsd:integer">1</scalar>
                        </property>
                        <property dictRef="gr:nociEnergy" id="standard">
                            <scalar dataType="xsd:double" units="nonsi:hartree">-2226.87110665</scalar>
                        </property>
                        <property dictRef="gr:nociRelEnergy" id="standard">
                            <scalar dataType="xsd:double" dictRef="gr:nociRelEnergy" id="standard" units="nonsi:eV">0.0000</scalar>
                        </property>
                        <property dictRef="gr:mebfCoeff" id="standard">
                            <array dataType="xsd:double" dictRef="gr:mebfCoeff" id="standard" delimiter="|" size="6">-1.0062136649|0.0000165534|0.0755053546|0.0003401631|-0.0000393956|-0.0065507246</array>
                        </property>
                    </propertyList>
                </module>
                <module dictRef="gr:nociroot">
                    <propertyList>
                        <property dictRef="gr:rootNumber">
                            <scalar dataType="xsd:integer">2</scalar>
                        </property>
                        <property dictRef="gr:nociEnergy" id="standard">
                            <scalar dataType="xsd:double" units="nonsi:hartree">-2226.77286159</scalar>
                        </property>
                        <property dictRef="gr:nociRelEnergy" id="standard">
                            <scalar dataType="xsd:double" dictRef="gr:nociRelEnergy" id="standard" units="nonsi:eV">2.6734</scalar>
                        </property>
                        <property dictRef="gr:mebfCoeff" id="standard">
                            <array dataType="xsd:double" dictRef="gr:mebfCoeff" id="standard" delimiter="|" size="6">-0.0422217428|-0.7079101215|0.7101668274|-0.0549249107|0.0639748192|-0.0647338595</array>
                        </property>
                    </propertyList>
                </module>
                <module dictRef="gr:nociroot">
                    <propertyList>
                        <property dictRef="gr:rootNumber">
                            <scalar dataType="xsd:integer">3</scalar>
                        </property>
                        <property dictRef="gr:nociEnergy" id="standard">
                            <scalar dataType="xsd:double" units="nonsi:hartree">-2226.77183765</scalar>
                        </property>
                        <property dictRef="gr:nociRelEnergy" id="standard">
                            <scalar dataType="xsd:double" dictRef="gr:nociRelEnergy" id="standard" units="nonsi:eV">2.7012</scalar>
                        </property>
                        <property dictRef="gr:mebfCoeff" id="standard">
                            <array dataType="xsd:double" dictRef="gr:mebfCoeff" id="standard" delimiter="|" size="6">-0.0422244929|0.7082578900|0.7098194968|-0.0680962015|-0.0497249593|-0.0647364306</array>
                        </property>
                    </propertyList>
                </module>
                <module dictRef="gr:nociroot">
                    <propertyList>
                        <property dictRef="gr:rootNumber">
                            <scalar dataType="xsd:integer">4</scalar>
                        </property>
                        <property dictRef="gr:nociEnergy" id="standard">
                            <scalar dataType="xsd:double" units="nonsi:hartree">-2226.70108760</scalar>
                        </property>
                        <property dictRef="gr:nociRelEnergy" id="standard">
                            <scalar dataType="xsd:double" dictRef="gr:nociRelEnergy" id="standard" units="nonsi:eV">4.6265</scalar>
                        </property>
                        <property dictRef="gr:mebfCoeff" id="standard">
                            <array dataType="xsd:double" dictRef="gr:mebfCoeff" id="standard" delimiter="|" size="6">0.0009837177|0.0000097006|0.0469737914|0.0310762314|-0.0035998672|-1.0074977322</array>
                        </property>
                    </propertyList>
                </module>
                <module dictRef="gr:nociroot">
                    <propertyList>
                        <property dictRef="gr:rootNumber">
                            <scalar dataType="xsd:integer">5</scalar>
                        </property>
                        <property dictRef="gr:nociEnergy" id="standard">
                            <scalar dataType="xsd:double" units="nonsi:hartree">-2226.70108158</scalar>
                        </property>
                        <property dictRef="gr:nociRelEnergy" id="standard">
                            <scalar dataType="xsd:double" dictRef="gr:nociRelEnergy" id="standard" units="nonsi:eV">4.6266</scalar>
                        </property>
                        <property dictRef="gr:mebfCoeff" id="standard">
                            <array dataType="xsd:double" dictRef="gr:mebfCoeff" id="standard" delimiter="|" size="6">-0.0035025739|0.0462487756|-0.0492457436|-0.6190941709|0.7821453429|-0.0271046110</array>
                        </property>
                    </propertyList>
                </module>
                <module dictRef="gr:nociroot">
                    <propertyList>
                        <property dictRef="gr:rootNumber">
                            <scalar dataType="xsd:integer">6</scalar>
                        </property>
                        <property dictRef="gr:nociEnergy" id="standard">
                            <scalar dataType="xsd:double" units="nonsi:hartree">-2226.67067977</scalar>
                        </property>
                        <property dictRef="gr:nociRelEnergy" id="standard">
                            <scalar dataType="xsd:double" dictRef="gr:nociRelEnergy" id="standard" units="nonsi:eV">5.4539</scalar>
                        </property>
                        <property dictRef="gr:mebfCoeff" id="standard">
                            <array dataType="xsd:double" dictRef="gr:mebfCoeff" id="standard" delimiter="|" size="6">0.0035024695|0.0462733969|0.0492238937|0.7815064035|0.6199004383|0.0271044646</array>
                        </property>
                    </propertyList>
                </module>
            </module>
            <module dictRef="gr:elCoupling">
                <propertyList>
                    <property dictRef="gr:mebfCoupling" id="standard">
                          <matrix dataType="xsd:double" units="nonsi:meV" delimiter="|" columns="6" rows="6">0.0000|0.0000|0.0000|0.0000|0.0000|0.0000|13.1474|0.0000|0.0000|0.0000|0.0000|0.0000|13.1400|9.9090|0.0000|0.0000|0.0000|0.0000|9.9522|39.0116|39.0190|0.0000|0.0000|0.0000|-24.5084|148.0854|6.4687|10.1263|0.0000|0.0000|24.5080|-6.4689|-148.0853|-10.1266|1.2099|0.0000</matrix>
                    </property>
                </propertyList>
            </module>
        </module>         
    </comment>