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Added Gaussian excitation energies module
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moisesalvarez committed Apr 23, 2021
1 parent b41c57f commit 8ce3163
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12 changes: 9 additions & 3 deletions codes/adf/adf.results-d3e2979.rst
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Expand Up @@ -41,12 +41,18 @@ adf.results
| pattern | \\s |
| | *\*\s*R\sE\sS\sU\sL\sT\sS\s*\*.\* |
+-----------------------------------+-----------------------------------+
| endPattern | \\s*\W*\s |
| | *$\s*\*{20,}.*$(\s*|\s*LOGFILE.*) |
| endPattern | . |
| | *$\s*\*{20,}.*$(\s*\(LOGFILE\).*) |
+-----------------------------------+-----------------------------------+
| endPattern2 | \\s*$\ |
| | s*$\s{35,}\*{15,}$\s{35,}\*\s+.\* |
+-----------------------------------+-----------------------------------+
| endPattern3 | \\s*\*{70,}.*$\s* |
| | $\s*A\s+D\s+F\s+E\s+X\s+I\s+T\s\* |
+-----------------------------------+-----------------------------------+
| offset | -1 |
+-----------------------------------+-----------------------------------+
| endOffset | 2 |
| endOffset | 1 |
+-----------------------------------+-----------------------------------+
| repeat | \* |
+-----------------------------------+-----------------------------------+
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12 changes: 6 additions & 6 deletions codes/adf/nucleus-d3e661.rst
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Expand Up @@ -26,9 +26,9 @@ nucleus
+-----------------------------------+-----------------------------------+
| pattern | .*N\sU\sC\sL\sE\sU\sS\s:.\* |
+-----------------------------------+-----------------------------------+
| endPattern | \\s*#{20,}\s\* |
| endPattern | \\s*#{50,}\s\* |
+-----------------------------------+-----------------------------------+
| endPattern2 | \\s?\*{20,}\s\* |
| endPattern2 | \\s?\*{50,}\s\* |
+-----------------------------------+-----------------------------------+
| endPattern3 | ~ |
+-----------------------------------+-----------------------------------+
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.. code:: xml
<record id="nucleus">.*N\sU\sC\sL\sE\sU\sS\s:{A,cc:elementType}\({X,a:nucleus}\)\s*</record>
<templateList> <template id="paramagnetic" pattern="\s*===(\sSCALED:)?\s*PARAMAGNETIC\sNMR\sSHIELDING\sTENSORS\s\(ppm\).*" endPattern="\s*={20,}+\s*" endPattern2="\s*#{20,}+\s*" endPattern3="~"> <templateList> <template pattern=".*total\sparamagnetic\stensor.*" endPattern="\s+\*{20,}+\s*"> <record repeat="6" /> <record id="paramagnetic">\s*isotropic(\sshielding)?\s*={F,a:shielding}</record>
<templateList> <template id="paramagnetic" pattern="\s*===(\s(UN)?SCALED:)?\s*PARAMAGNETIC\sNMR\sSHIELDING\sTENSORS\s\(ppm\).*" endPattern="\s*={20,}+\s*" endPattern2="\s*#{20,}+\s*" endPattern3="~"> <templateList> <template pattern=".*total\sparamagnetic\stensor.*" endPattern="\s+\*{20,}+\s*"> <record repeat="6" /> <record id="paramagnetic">\s*isotropic(\sshielding)?\s*={F,a:shielding}</record>
</template>
</templateList>
</template> <template id="diamagnetic" pattern="\s*===(\sSCALED:)?\s*DIAMAGNETIC\sNMR\sSHIELDING\sTENSORS\s\(ppm\).*" endPattern="\s*={20,}+\s*" endPattern2="\s*#{20,}+\s*" endPattern3="~"> <templateList> <template pattern=".*total\sdiamagnetic(\sNMR)?\stensor.*" endPattern="\s+\*{20,}+\s*"> <record repeat="6" /> <record id="diamagnetic">\s*isotropic(\sshielding)?\s*={F,a:shielding}</record>
</template> <template id="diamagnetic" pattern="\s*===(\s(UN)?SCALED:)?\s*DIAMAGNETIC\sNMR\sSHIELDING\sTENSORS\s\(ppm\).*" endPattern="\s*={20,}+\s*" endPattern2="\s*#{20,}+\s*" endPattern3="~"> <templateList> <template pattern=".*total\sdiamagnetic(\sNMR)?\stensor.*" endPattern="\s+\*{20,}+\s*"> <record repeat="6" /> <record id="diamagnetic">\s*isotropic(\sshielding)?\s*={F,a:shielding}</record>
</template>
</templateList>
</template> <template id="spinorbit" pattern="\s*===(\sSCALED:)?\s*SPIN-ORBIT\sNMR\sSHIELDING\sTENSORS\s\(ppm\).*" endPattern="\s*={20,}+\s*" endPattern2="\s*#{20,}+\s*" endPattern3="~"> <templateList> <template pattern=".*total\sspin-orbit\stensor.*" endPattern="\s+\*{20,}+\s*"> <record repeat="6" /> <record id="shielding">\s*isotropic(\sshielding)?\s*={F,a:shielding}</record>
</template> <template id="spinorbit" pattern="\s*===(\s(UN)?SCALED:)?\s*SPIN-ORBIT\sNMR\sSHIELDING\sTENSORS\s\(ppm\).*" endPattern="\s*={20,}+\s*" endPattern2="\s*#{20,}+\s*" endPattern3="~"> <templateList> <template pattern=".*total\sspin-orbit\stensor.*" endPattern="\s+\*{20,}+\s*"> <record repeat="6" /> <record id="shielding">\s*isotropic(\sshielding)?\s*={F,a:shielding}</record>
</template>
</templateList>
</template> <template id="total" pattern="\s*===(\sSCALED:)?\s*TOTAL\sNMR\sSHIELDING\sTENSOR\s*\(ppm\).*" endPattern="\s*={20,}+\s*" endPattern2="\s*#{20,}+\s*" endPattern3="~"> <templateList> <template pattern="\s*isotropic(\sshielding)?.*" endPattern=".*"> <record id="shielding">\s*isotropic(\sshielding)?\s*={F,a:shielding}</record>
</template> <template id="total" pattern="\s*===(\s(UN)?SCALED:)?\s*TOTAL\sNMR\sSHIELDING\sTENSOR\s*\(ppm\).*" endPattern="\s*={20,}+\s*" endPattern2="\s*#{20,}+\s*" endPattern3="~"> <templateList> <template pattern="\s*isotropic(\sshielding)?.*" endPattern=".*"> <record id="shielding">\s*isotropic(\sshielding)?\s*={F,a:shielding}</record>
</template>
</templateList>
</template>
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61 changes: 31 additions & 30 deletions codes/gaussian.rst
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Expand Up @@ -16,33 +16,34 @@ Gaussian
/codes/gaussian/l602.electrostatic-d3e10966
/codes/gaussian/link1a-d3e11009
/codes/gaussian/l103-d3e11225
/codes/gaussian/l120-d3e12162
/codes/gaussian/l120a-d3e12203
/codes/gaussian/l202-d3e12231
/codes/gaussian/l301-d3e12520
/codes/gaussian/l302-d3e13829
/codes/gaussian/l303.basis-d3e13930
/codes/gaussian/l401-d3e13943
/codes/gaussian/l405-d3e14213
/codes/gaussian/l502-d3e14246
/codes/gaussian/l502.pcm-d3e14499
/codes/gaussian/l502.footer2-d3e14540
/codes/gaussian/l701-d3e14564
/codes/gaussian/l702-d3e14585
/codes/gaussian/l703-d3e14606
/codes/gaussian/l716-d3e14627
/codes/gaussian/l801-d3e16854
/codes/gaussian/l804_l906-d3e16875
/codes/gaussian/l913-d3e16966
/codes/gaussian/l914-d3e16979
/codes/gaussian/l1101-d3e17387
/codes/gaussian/l1102-d3e17400
/codes/gaussian/l1110-d3e17413
/codes/gaussian/l1002.minotr-d3e17426
/codes/gaussian/l122-d3e17537
/codes/gaussian/l9999.final-d3e17567
/codes/gaussian/l9999.archive-d3e17754
/codes/gaussian/l9999.punched-d3e18415
/codes/gaussian/jobcpu-d3e18437
/codes/gaussian/link.enter-d3e18485
/codes/gaussian/leave-d3e18494
/codes/gaussian/l120-d3e12274
/codes/gaussian/l120a-d3e12315
/codes/gaussian/l202-d3e12343
/codes/gaussian/l301-d3e12632
/codes/gaussian/l302-d3e13937
/codes/gaussian/l303.basis-d3e14038
/codes/gaussian/l401-d3e14051
/codes/gaussian/l405-d3e14321
/codes/gaussian/l502-d3e14354
/codes/gaussian/l508-d3e14607
/codes/gaussian/l502.pcm-d3e14690
/codes/gaussian/l502.footer2-d3e14732
/codes/gaussian/l701-d3e14755
/codes/gaussian/l702-d3e14776
/codes/gaussian/l703-d3e14797
/codes/gaussian/l716-d3e14819
/codes/gaussian/l801-d3e17333
/codes/gaussian/l804_l906-d3e17354
/codes/gaussian/l913-d3e17445
/codes/gaussian/l914-d3e17459
/codes/gaussian/l1101-d3e17867
/codes/gaussian/l1102-d3e17880
/codes/gaussian/l1110-d3e17893
/codes/gaussian/l1002.minotr-d3e17907
/codes/gaussian/l122-d3e18017
/codes/gaussian/l9999.final-d3e18047
/codes/gaussian/l9999.archive-d3e18234
/codes/gaussian/l9999.punched-d3e18896
/codes/gaussian/jobcpu-d3e18917
/codes/gaussian/link.enter-d3e18965
/codes/gaussian/leave-d3e18974
2 changes: 1 addition & 1 deletion codes/gaussian/jobcpu-d3e18437.rst → codes/gaussian/jobcpu-d3e18917.rst
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@@ -1,4 +1,4 @@
.. _jobcpu-d3e18437:
.. _jobcpu-d3e18917:

jobcpu
======
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2 changes: 1 addition & 1 deletion codes/gaussian/l1002.minotr-d3e17426.rst → codes/gaussian/l1002.minotr-d3e17907.rst
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.. _l1002.minotr-d3e17426:
.. _l1002.minotr-d3e17907:

l1002.minotr
============
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