Data QMC
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@ -117,7 +117,7 @@ $$
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| ExFCI | NA | -17.164669 | 1 | -0.49904523 | NA | -15.83002472 | 0.33655382 |
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#+TBLFM: $8=(2.*$5+$7-$3)
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#+BEGIN_SRC gnuplot :var data=dz-bfd :output file :file h2o-dz-bfd.png
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#+BEGIN_SRC gnuplot :var data=h2o-dz-bfd :output file :file h2o-dz-bfd.png
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reset
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set log x
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set grid
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@ -127,27 +127,76 @@ $$
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#+END_SRC
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#+RESULTS:
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[[file:dz-bfd.png]]
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[[file:h2o-dz-bfd.png]]
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**** QMC
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#+NAME:h2o-dz-bfd-qmc
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| | H_{2}O | | | | H | | | O | | | |
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| $\mu$ | N_{det} | E(DMC) | Error | N_{det} | E(DMC) | Error | N_{det} | E(DMC) | Error | E_atomization | |
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|-------+--------+--------+-------+------+---------------+--------------+------+--------+-------+--------------+--------------|
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| 1.e-6 | 11 | | | 1 | -0.5000010174 | 0.0000172350 | | | | -1.0000020 | 2.4373971e-5 |
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| 0.20 | 23 | | | 1 | -0.5000031727 | 0.0000098305 | | | | -1.0000063 | 1.3902426e-5 |
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| 0.30 | 53 | | | 1 | -0.5000014039 | 0.0000201664 | | | | -1.0000028 | 2.8519596e-5 |
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| 0.50 | 1442 | | | 1 | -0.4999990746 | 0.0000135287 | | | | -0.99999815 | 1.9132471e-5 |
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| 0.75 | 3213 | | | 1 | -0.4999704651 | 0.0000123770 | | | | -0.99994093 | 1.7503721e-5 |
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| 1.00 | 6743 | | | 1 | -0.4999828909 | 0.0000123869 | | | | -0.99996578 | 1.7517722e-5 |
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| 1.75 | 54540 | | | 1 | -0.4999832501 | 0.0000118522 | | | | -0.99996650 | 1.6761542e-5 |
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| 2.50 | 51691 | | | 1 | -0.5000182128 | 0.0000122194 | | | | -1.0000364 | 1.7280841e-5 |
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| 3.80 | 103059 | | | 1 | -0.4999868144 | 0.0000178879 | | | | -0.99997363 | 2.5297311e-5 |
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| 5.70 | 102599 | | | 1 | -0.5000137286 | 0.0000197492 | | | | -1.0000275 | 2.7929586e-5 |
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| 8.50 | 101803 | | | 1 | -0.4999852648 | 0.0000097121 | | | | -0.99997053 | 1.3734984e-5 |
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| inf | 200521 | | | 1 | -0.5000103856 | 0.0000211133 | | | | -1.0000208 | 2.9858715e-5 |
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| | H_{2}O | | | | H | | | O | | | |
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| $\mu$ | N_{det} | E(DMC) | Error | N_{det} | E(DMC) | Error | N_{det} | E(DMC) | Error | E_atomization | |
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|-------+--------+----------------+--------------+------+---------------+--------------+-------+----------------+--------------+--------------+--------------|
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| 1.e-6 | 11 | -17.2535927658 | 0.0000616883 | 1 | -0.5000010174 | 0.0000172350 | 32 | -15.8925264785 | 0.0000403682 | 0.36106425 | 7.7647462e-5 |
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| 0.20 | 23 | -17.2537299553 | 0.0000673868 | 1 | -0.5000031727 | 0.0000098305 | 18 | -15.8924339913 | 0.0000430385 | 0.36128962 | 8.1157691e-5 |
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| 0.30 | 53 | -17.2534524288 | 0.0001389013 | 1 | -0.5000014039 | 0.0000201664 | 22 | -15.8923555444 | 0.0000469813 | 0.36109408 | 1.4937932e-4 |
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| 0.50 | 1442 | -17.2539120512 | 0.0001475010 | 1 | -0.4999990746 | 0.0000135287 | 95 | -15.8932841728 | 0.0000500649 | 0.36062973 | 1.5693658e-4 |
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| 0.75 | 3213 | -17.2551351593 | 0.0001757492 | 1 | -0.4999704651 | 0.0000123770 | 431 | -15.8944755650 | 0.0000643664 | 0.36071866 | 1.8798190e-4 |
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| 1.00 | 6743 | -17.2566320269 | 0.0001881680 | 1 | -0.4999828909 | 0.0000123869 | 571 | -15.8966490353 | 0.0000779053 | 0.36001721 | 2.0440964e-4 |
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| 1.75 | 54540 | -17.2595366309 | 0.0003193539 | 1 | -0.4999832501 | 0.0000118522 | 1064 | -15.9005460240 | 0.0000744481 | 0.35902411 | 3.2834491e-4 |
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| 2.50 | 51691 | -17.2593693798 | 0.0002564347 | 1 | -0.5000182128 | 0.0000122194 | 1879 | -15.9014139890 | 0.0000803966 | 0.35791897 | 2.6929723e-4 |
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| 3.80 | 103059 | -17.2586706893 | 0.0002222800 | 1 | -0.4999868144 | 0.0000178879 | 1846 | -15.9012320417 | 0.0000671972 | 0.35746502 | 2.3358899e-4 |
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| 5.70 | 102599 | -17.2577349871 | 0.0002927319 | 1 | -0.5000137286 | 0.0000197492 | 1944 | -15.9008305913 | 0.0000792190 | 0.35687694 | 3.0454503e-4 |
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| 8.50 | 101803 | -17.2572986405 | 0.0002283964 | 1 | -0.4999852648 | 0.0000097121 | 1943 | -15.9006922550 | 0.0000730561 | 0.35663586 | 2.4018901e-4 |
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| inf | 200521 | -17.2567650693 | 0.0005779960 | 1 | -0.5000103856 | 0.0000211133 | 15699 | -15.9005181702 | 0.0000914524 | 0.35622613 | 5.8594749e-4 |
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#+TBLFM: $11=(2.*$6+$9-$3) :: $12=sqrt(2.*$7*$7+$10*$10+$4*$4)
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#+BEGIN_SRC gnuplot :var data=h2o-dz-bfd-qmc :output file :file h2o-dz-bfd-qmc.png
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reset
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set grid
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set xrange [0.05:4]
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set xtics 0.5
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set xlabel "1/$\mu$"
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set ylabel "E(DMC)"
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plot data u (1./$1):3:4 w error notitle , data u (1./$1):3 sm cs notitle, \
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data u (1./$1):($9+2.*$6-0.36):(sqrt($10**2+4.*$7**2)) w error notitle , data u (1./$1):($9+2.*$6-0.36) sm cs notitle
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#+END_SRC
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#+RESULTS:
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[[file:h2o-dz-bfd-qmc.png]]
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**** ECMD
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#+NAME:h2o-dz-bfd-ecmd
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| | H_{2}O | | H | | O | | |
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| $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization |
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|----------+--------+----------------+------+-------------+-------+----------------+--------------|
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| 1.e-6 | 11 | -16.9448707424 | 1 | -0.49904523 | 32 | -15.7028012993 | 0.24397898 |
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| 0.20 | 23 | -17.2242666759 | 1 | -0.49904523 | 18 | -15.8913535806 | 0.33482264 |
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| 0.30 | 53 | -17.2213647451 | 1 | -0.49904523 | 22 | -15.8860197374 | 0.33725455 |
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| 0.50 | 1442 | -17.2460034776 | 1 | -0.49904523 | 95 | -15.8897226418 | 0.35819038 |
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| 0.75 | 3213 | -17.2538396234 | 1 | -0.49904523 | 431 | -15.8911624468 | 0.36458672 |
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| 1.00 | 6743 | -17.2445547711 | 1 | -0.49904523 | 571 | -15.8836840393 | 0.36278027 |
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| 1.75 | 54540 | -17.2028094097 | 1 | -0.49904523 | 1064 | -15.8550921703 | 0.34962678 |
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| 2.50 | 51691 | -17.1821264648 | 1 | -0.49904523 | 1879 | -15.8417340743 | 0.34230193 |
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| 3.80 | 103059 | -17.1707019945 | 1 | -0.49904523 | 1846 | -15.8339576594 | 0.33865388 |
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| 5.70 | 102599 | -17.1663719591 | 1 | -0.49904523 | 1944 | -15.8311365603 | 0.33714494 |
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| 8.50 | 101803 | -17.1648836325 | 1 | -0.49904523 | 1943 | -15.8300240953 | 0.33676908 |
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| $\intfy$ | 200521 | -17.1644196534 | 1 | -0.49904523 | 15699 | -15.8301288718 | 0.33620032 |
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| ExFCI | NA | -17.164669 | 1 | -0.49904523 | NA | -15.83002472 | 0.33655382 |
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#+TBLFM: $8=(2.*$5+$7-$3)
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#+BEGIN_SRC gnuplot :var data=h2o-dz-bfd-ecmd :output file :file h2o-dz-bfd-ecmd.png
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reset
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set grid
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set xrange [0.05:4]
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set xtics 0.5
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set xlabel "1/$\mu$"
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set ylabel "E(ECMD)"
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plot data u (1./$1):3 w p notitle , data u (1./$1):3 sm cs notitle, \
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data u (1./$1):($7+2.*$5-0.36) w p notitle , data u (1./$1):($7+2.*$5-0.36) sm cs notitle
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#+END_SRC
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#+RESULTS:
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[[file:h2o-dz-bfd-ecmd.png]]
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*** cc-pVTZ-BFD
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#+begin_example
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HYDROGEN
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@ -254,6 +303,41 @@ $$
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#+RESULTS:
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[[file:h2o-tz-bfd.png]]
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**** ECMD
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#+NAME:h2o-tz-bfd-ecmd
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| | H_{2}O | | H | | O | | |
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| $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization |
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|----------+---------+----------------+------+---------------+--------+----------------+--------------|
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| 1.e-6 | 23 | -16.9474227226 | 1 | -0.4990429175 | 56 | -15.7018131902 | 0.24752370 |
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| 0.20 | 23 | -17.2261065833 | 1 | -0.4990429175 | 44 | -15.8890274854 | 0.33899326 |
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| 0.30 | 219 | -17.2347208976 | 1 | -0.4990429175 | 44 | -15.8852236174 | 0.35141145 |
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| 0.50 | 1699 | -17.2565233809 | 1 | -0.4990429175 | 387 | -15.8977227918 | 0.36071475 |
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| 0.75 | 13362 | -17.2763408603 | 1 | -0.4990429175 | 1133 | -15.9062325977 | 0.37202243 |
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| 1.00 | 25673 | -17.2765522162 | 1 | -0.4990429175 | 2291 | -15.9076662553 | 0.37080013 |
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| 1.75 | 207475 | -17.2553166617 | 1 | -0.4990429175 | 9594 | -15.8963737107 | 0.36085712 |
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| 2.50 | 858123 | -17.2436535008 | 1 | -0.4990429175 | 21911 | -15.8895990392 | 0.35596863 |
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| 3.80 | 1621513 | -17.2363656023 | 1 | -0.4990429175 | 18329 | -15.8850079618 | 0.35327181 |
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| 5.70 | 1629655 | -17.2333460576 | 1 | -0.4990429175 | 21941 | -15.8832438185 | 0.35201640 |
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| 8.50 | 1643301 | -17.2322131312 | 1 | -0.4990429175 | 42217 | -15.8827440572 | 0.35138324 |
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| $\intfy$ | 1631982 | -17.2316182511 | 1 | -0.4990429175 | 282793 | -15.8825637842 | 0.35096863 |
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| ExFCI | | -17.23217115 | | -0.4990429175 | | -15.88257866 | 0.35150666 |
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#+TBLFM: $8=(2.*$5+$7-$3)
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#+BEGIN_SRC gnuplot :var data=h2o-tz-bfd-ecmd :output file :file h2o-tz-bfd-ecmd.png
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reset
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set grid
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set xrange [0.05:4]
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set xtics 0.5
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set xlabel "1/$\mu$"
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set ylabel "E(ECMD)"
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plot data u (1./$1):3 w p notitle , data u (1./$1):3 sm cs notitle, \
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data u (1./$1):($7+2.*$5-0.36) w p notitle , data u (1./$1):($7+2.*$5-0.36) sm cs notitle
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#+END_SRC
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#+RESULTS:
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[[file:h2o-tz-bfd-ecmd.png]]
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*** cc-pVQZ-BFD
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#+begin_example
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HYDROGEN
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@ -362,7 +446,7 @@ $$
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| 1.75 | | | 1 | -0.500400995599045 | 14431 | -15.9068519442068 | -16.907654 | | | |
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| 2.50 | | | 1 | -0.500081369220756 | 30186 | -15.9011704544825 | -16.901333 | | | |
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| 3.80 | | | 1 | -0.499955311987831 | 94180 | -15.8985952759131 | -16.898506 | | | |
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| 5.70 | 6846023 | -17.2565768115301 | 1 | -0.499924811823201 | 101131 | -15.8978811997698 | 0.35884599 | | | |
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| 5.70 | 6849236 | -17.2565805594566 | 1 | -0.499924811823201 | 101131 | -15.8978811997698 | 0.35884599 | | | |
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| 8.50 | 6501453 | -17.2563271562921 | 1 | -0.499917882290281 | 94108 | -15.8976152329438 | 0.35887616 | | | |
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| $\intfy$ | 6555322 | -17.2555127230293 | 1 | -0.499915948575730 | 1614219 | -15.8976190012628 | 0.35806182 | | | |
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| ExFCI | | -17.25606450 | | -0.499915948575730 | | -15.89763971 | 0.35859289 | | | |
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@ -448,9 +532,9 @@ D 1
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| 0.20 | | | 9 | -5.41545184840256 | -10.830904 |
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| 0.30 | | | 21 | -5.42042892115798 | -10.840858 |
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| 0.50 | | | 135 | -5.42445651484712 | -10.848913 |
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| 0.75 | | | 163 | -5.42281416310061 | -10.845628 |
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| 1.00 | | | 330 | -5.42008673295876 | -10.840173 |
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| 1.75 | 408078 | -11.0314740806244 | 509 | -5.41456475332999 | 0.20234457 |
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| 0.75 | 52960 | -11.0308445085580 | 163 | -5.42281416310061 | 0.18521618 |
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| 1.00 | 104403 | -11.0323357336759 | 330 | -5.42008673295876 | 0.19216227 |
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| 1.75 | 408078 | -11.0314245120875 | 509 | -5.41456475332999 | 0.20229501 |
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| 2.50 | 822205 | -11.0291998069478 | 513 | -5.41233203015442 | 0.20453575 |
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| 3.80 | 703001 | -11.0267092471890 | 511 | -5.41095120348554 | 0.20480684 |
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| 5.70 | 715415 | -11.0251197032813 | 498 | -5.41028104327860 | 0.20455762 |
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@ -509,7 +593,7 @@ F 1
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1 0.773485 1.000000
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#+end_example
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__ AOs, __ MOs
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68 AOs, __ MOs
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**** HF energy:
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| C2 | |
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| C | |
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@ -596,7 +680,7 @@ G 1
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1 1.034180 1.000000
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#+end_example
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__ AOs, _ MOs
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138 AOs, _ MOs
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HF energy:
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**** HF energy:
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| C2 | |
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@ -634,4 +718,4 @@ G 1
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** All-electron
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