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#+TITLE: RSDFT-CIPSI
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#+HTML_HEAD: <link rel="stylesheet" type="text/css" href="http://www.pirilampo.org/styles/readtheorg/css/htmlize.css"/>
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#+HTML_HEAD: <link rel="stylesheet" type="text/css" href="http://www.pirilampo.org/styles/readtheorg/css/readtheorg.css"/>
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#+HTML_HEAD: <script src="https://ajax.googleapis.com/ajax/libs/jquery/2.1.3/jquery.min.js"></script>
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#+HTML_HEAD: <script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.4/js/bootstrap.min.js"></script>
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#+HTML_HEAD: <script type="text/javascript" src="http://www.pirilampo.org/styles/lib/js/jquery.stickytableheaders.js"></script>
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#+HTML_HEAD: <script type="text/javascript" src="http://www.pirilampo.org/styles/readtheorg/js/readtheorg.js"></script>
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Geometries are given in Angstrom.
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Basis sets and pseudopotentials are given in GAMESS(US) format.
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$$
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@ -119,11 +126,13 @@ $$
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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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set xrange [0.01:100]
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set xtics 0.1
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plot data u 1:8 w lp notitle
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set xrange [0.0:6]
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set xtics 0.5
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set xlabel "1/$\mu$"
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set ylabel "E(sr-PBE)-E(FCI)"
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plot data u (1./$1):($3+17.164669) w p notitle , data u (1./$1):($3+17.164669) sm cs title "H_{2}O", \
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data u (1./$1):($7+2.*$5+15.83002472+2.*0.49904523) w p notitle , data u (1./$1):($7+2.*$5+15.83002472+2.*0.49904523) sm cs title "O"
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#+END_SRC
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#+RESULTS:
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@ -149,49 +158,49 @@ $$
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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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reset
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set grid
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set xrange [0.0:6]
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set xtics 0.5
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set xlabel "1/$\mu$"
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set ylabel "E(srCIPSI/DMC)-E(FCI/DMC)"
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plot data u (1./$1):($3+17.2567650693):4 w error notitle , data u (1./$1):($3+17.2567650693) sm cs title "H_{2}O", \
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data u (1./$1):($9+2.*$6+2.*.5000103856+15.9005181702):(sqrt($10**2+4.*$7**2)) w error notitle , data u (1./$1):($9+2.*$6+2.*.5000103856+15.9005181702) sm cs title "O"
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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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| $\infty$ | 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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| | 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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| $\infty$ | 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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reset
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set grid
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set xrange [0.0:6]
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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+17.164669) w p notitle , data u (1./$1):($3+17.164669) sm cs title "H_{2}O", \
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data u (1./$1):($7+2.*$5+2.*0.49904523+15.83002472) w p notitle , data u (1./$1):($7+2.*$5+2.*0.49904523+15.83002472) sm cs title "O"
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#+END_SRC
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#+RESULTS:
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@ -293,15 +302,50 @@ $$
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#+BEGIN_SRC gnuplot :var data=h2o-tz-bfd :output file :file h2o-tz-bfd.png
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reset
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set log x
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set grid
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set xrange [0.01:100]
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set xtics 0.1
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plot data u 1:8 w lp notitle
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set xrange [0.0:6]
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set xtics 0.5
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set xlabel "1/$\mu$"
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set ylabel "E(sr-PBE)-E(FCI)"
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plot data u (1./$1):($3+17.23217115) w p notitle , data u (1./$1):($3+17.23217115) sm cs title "H_{2}O", \
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data u (1./$1):($7+2.*$5+15.88257866+2.*0.499042917477163) w p notitle , data u (1./$1):($7+2.*$5+15.88257866+2.*0.499042917477163) sm cs title "O"
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#+END_SRC
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#+RESULTS:
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[[file:h2o-tz-bfd.png]]
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**** QMC
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#+NAME:h2o-tz-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 | -17.2567326254 | 0.0000724793 | 1 | -0.4999898051 | 0.0000065175 | 32 | -15.8930902787 | 0.0000578329 | 0.36366274 | 9.3181805e-5 |
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| 0.20 | 23 | -17.2567536447 | 0.0000743643 | 1 | -0.5000210771 | 0.0000097491 | 18 | -15.8930200016 | 0.0000473829 | 0.36369149 | 8.9248407e-5 |
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| 0.30 | 53 | -17.2547622642 | 0.0003546142 | 1 | -0.4999868887 | 0.0000149003 | 22 | -15.8928444962 | 0.0000484284 | 0.36194399 | 3.5852556e-4 |
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| 0.50 | 1442 | -17.2576923660 | 0.0001643026 | 1 | -0.4999987389 | 0.0000138110 | 95 | -15.8933526777 | 0.0001305214 | 0.36434221 | 2.1074313e-4 |
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| 0.75 | 3213 | -17.2583975528 | 0.0002339741 | 1 | -0.5000191125 | 0.0000109315 | 431 | -15.8962312871 | 0.0000796553 | 0.36212804 | 2.4764459e-4 |
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| 1.00 | 6743 | -17.2607638883 | 0.0002138894 | 1 | -0.4999862089 | 0.0000119766 | 571 | -15.8985297947 | 0.0000845907 | 0.36226168 | 2.3063204e-4 |
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| 1.75 | 54540 | -17.2635747066 | 0.0002019783 | 1 | -0.4999666515 | 0.0000131903 | 1064 | -15.9030314207 | 0.0000811325 | 0.36060998 | 2.1846209e-4 |
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| 2.50 | 51691 | -17.2642334959 | 0.0002520822 | 1 | -0.4999801617 | 0.0000094324 | 1879 | -15.9044556541 | 0.0000797733 | 0.35981752 | 2.6473979e-4 |
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| 3.80 | 103059 | -17.2637768189 | 0.0002593775 | 1 | -0.5000085861 | 0.0000085475 | 1846 | -15.9046408769 | 0.0000732723 | 0.35911877 | 2.6979925e-4 |
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| 5.70 | 102599 | -17.2632074160 | 0.0002601711 | 1 | -0.5000055184 | 0.0000147803 | 1944 | -15.9042738928 | 0.0000731262 | 0.35892249 | 2.7105969e-4 |
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| 8.50 | 101803 | -17.2634081426 | 0.0002622590 | 1 | -0.5000010336 | 0.0000123807 | 1943 | -15.9044520693 | 0.0000761691 | 0.35895401 | 2.7365686e-4 |
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| inf | 200521 | -17.2639511202 | 0.0002622429 | 1 | -0.4999916320 | 0.0000135918 | 15699 | -15.9039263267 | 0.0000874602 | 0.36004153 | 2.7711027e-4 |
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#+TBLFM: $11=(2.*$6+$9-$3) :: $12=sqrt(2.*$7*$7+$10*$10+$4*$4)
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#+BEGIN_SRC gnuplot :var data=h2o-tz-bfd-qmc :output file :file h2o-tz-bfd-qmc.png
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reset
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set grid
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set xrange [0.0:6]
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set xtics 0.5
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set xlabel "1/$\mu$"
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set ylabel "E(srCIPSI/DMC)-E(FCI/DMC)"
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plot data u (1./$1):($3+17.2639511202):4 w error notitle , data u (1./$1):($3+17.2639511202) sm cs title "H_{2}O", \
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data u (1./$1):($9+2.*$6+2.*.4999916320+15.9039263267):(sqrt($10**2+4.*$7**2)) w error notitle , data u (1./$1):($9+2.*$6+2.*.4999916320+15.9039263267) sm cs title "O"
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#+END_SRC
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#+RESULTS:
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[[file:h2o-tz-bfd-qmc.png]]
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**** ECMD
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@ -327,17 +371,39 @@ $$
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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 xrange [0.0:6]
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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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plot data u (1./$1):($3+17.23217115) w p notitle , data u (1./$1):($3+17.23217115) sm cs title "H_{2}O", \
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data u (1./$1):($7+2.*$5+2.*0.4990429175+15.88257866) w p notitle , data u (1./$1):($7+2.*$5+2.*0.4990429175+15.88257866) sm cs title "O"
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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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**** Analyzis of coefficients
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#+BEGIN_SRC R :results output file graphics :file "./coefs-h2o.png" :exports results :width 1000 :height 600
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coefs <- list()
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mus = c("1.e-6", "0.20", "0.30", "0.50", "0.75", "1.00", "1.75", "2.50", "3.80", "5.70", "8.50")
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for (mu in mus) {
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filename = paste0("/dev/shm/tmp/Anouar/H2O/dz_bfd/h2o_dz_bfd_", mu,"/determinants/psi_coef.gz")
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coefs[[mu]] <- sort(abs(read.table(filename,skip=2)$V1), decreasing=TRUE)[1:100000]
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}
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coefs_df <- as.data.frame(do.call(cbind, coefs))
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plot(coefs_df[,"0.50"],log="xy",type="n",xlab="Determinant",ylab="|C_i|")
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i <- 1
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colors = topo.colors(length(mus))
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for (mu in mus) {
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lines(coefs_df[,mu],type="l",col=colors[i],title=mu)
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i <- i+1
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}
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#+END_SRC
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#+RESULTS:
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[[file:./coefs-h2o.png]]
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*** cc-pVQZ-BFD
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#+begin_example
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HYDROGEN
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@ -437,16 +503,16 @@ $$
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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 | | | 1 | -0.498770397586525 | 41 | -15.8945440099478 | -16.892085 | | | |
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| 0.20 | | | 1 | -0.498943556678728 | 39 | -15.8927491298105 | -16.890636 | | | |
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| 0.30 | | | 1 | -0.501238867081562 | 88 | -15.9015447645282 | -16.904022 | | | |
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| 0.50 | | | 1 | -0.503289490954576 | 369 | -15.9156299499914 | -16.922209 | | | |
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| 0.75 | | | 1 | -0.502729685060127 | 2152 | -15.9216014051348 | -16.927061 | | | |
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| 1.00 | | | 1 | -0.501722057158799 | 4324 | -15.9193017992612 | -16.922746 | | | |
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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 | 6849236 | -17.2565805594566 | 1 | -0.499924811823201 | 101131 | -15.8978811997698 | 0.35884599 | | | |
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| 1.e-6 | 23 | -17.2550713148646 | 1 | -0.498770397586525 | 41 | -15.8945440099478 | 0.36298651 | | | |
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| 0.20 | 23 | -17.2544983309796 | 1 | -0.498943556678728 | 39 | -15.8927491298105 | 0.36386209 | | | |
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| 0.30 | 214 | -17.2631125033426 | 1 | -0.501238867081562 | 88 | -15.9015447645282 | 0.35909000 | | | |
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| 0.50 | 3355 | -17.2753425267816 | 1 | -0.503289490954576 | 369 | -15.9156299499914 | 0.35313359 | | | |
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| 0.75 | 24685 | -17.2791002023973 | 1 | -0.502729685060127 | 2152 | -15.9216014051348 | 0.35203943 | | | |
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| 1.00 | 51016 | -17.2763349199718 | 1 | -0.501722057158799 | 4324 | -15.9193017992612 | 0.35358901 | | | |
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| 1.75 | 832153 | -17.2646439398390 | 1 | -0.500400995599045 | 14431 | -15.9068519442068 | 0.35699000 | | | |
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| 2.50 | 1657867 | -17.2591970797300 | 1 | -0.500081369220756 | 30186 | -15.9011704544825 | 0.35786389 | | | |
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| 3.80 | 3393009 | -17.2568806209183 | 1 | -0.499955311987831 | 94180 | -15.8985952759131 | 0.35837472 | | | |
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| 5.70 | 6849236 | -17.2565805594566 | 1 | -0.499924811823201 | 101131 | -15.8978811997698 | 0.35884974 | | | |
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| 8.50 | 6501453 | -17.2563271562921 | 1 | -0.499917882290281 | 94108 | -15.8976152329438 | 0.35887616 | | | |
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| $\infty$ | 6555322 | -17.2555127230293 | 1 | -0.499915948575730 | 1614219 | -15.8976190012628 | 0.35806182 | | | |
|
||||
| ExFCI | | -17.25606450 | | -0.499915948575730 | | -15.89763971 | 0.35859289 | | | |
|
||||
|
|
@ -454,13 +520,19 @@ $$
|
|||
|
||||
#+BEGIN_SRC gnuplot :var data=h2o-qz-bfd :output file :file h2o-qz-bfd.png
|
||||
reset
|
||||
set log x
|
||||
set grid
|
||||
set xrange [0.01:100]
|
||||
set xtics 0.1
|
||||
plot data u 1:8 w lp notitle
|
||||
set xrange [0.0:6]
|
||||
set xtics 0.5
|
||||
set xlabel "1/$\mu$"
|
||||
set ylabel "E(sr-PBE)-E(FCI)"
|
||||
|
||||
plot data u (1./$1):($3+17.25606450) w p notitle , data u (1./$1):($3+17.25606450) sm cs title "H_{2}O", \
|
||||
data u (1./$1):($7+2.*$5+2.*0.499915948575730+15.89763971) w p notitle , data u (1./$1):($7+2.*$5+2.*0.499915948575730+15.89763971) sm cs title "O"
|
||||
#+END_SRC
|
||||
|
||||
#+RESULTS:
|
||||
[[file:h2o-qz-bfd.png]]
|
||||
|
||||
** All-electron
|
||||
|
||||
* C_{2}
|
||||
|
|
@ -528,10 +600,10 @@ D 1
|
|||
| | C_{2} | | C | | |
|
||||
| $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization |
|
||||
|-------+---------+-------------------+------+-------------------+--------------|
|
||||
| 1.e-6 | | | 22 | -5.41505706988073 | -10.830114 |
|
||||
| 0.20 | | | 9 | -5.41545184840256 | -10.830904 |
|
||||
| 0.30 | | | 21 | -5.42042892115798 | -10.840858 |
|
||||
| 0.50 | | | 135 | -5.42445651484712 | -10.848913 |
|
||||
| 1.e-6 | NA | NA | 22 | -5.41505706988073 | -10.830114 |
|
||||
| 0.20 | NA | NA | 9 | -5.41545184840256 | -10.830904 |
|
||||
| 0.30 | NA | NA | 21 | -5.42042892115798 | -10.840858 |
|
||||
| 0.50 | NA | NA | 135 | -5.42445651484712 | -10.848913 |
|
||||
| 0.75 | 52960 | -11.0308445085580 | 163 | -5.42281416310061 | 0.18521618 |
|
||||
| 1.00 | 104403 | -11.0323357336759 | 330 | -5.42008673295876 | 0.19216227 |
|
||||
| 1.75 | 408078 | -11.0314245120875 | 509 | -5.41456475332999 | 0.20229501 |
|
||||
|
|
@ -545,15 +617,73 @@ D 1
|
|||
|
||||
#+BEGIN_SRC gnuplot :var data=c2-dz-bfd :output file :file c2-dz-bfd.png
|
||||
reset
|
||||
set log x
|
||||
set grid
|
||||
set xrange [0.01:100]
|
||||
set xtics 0.1
|
||||
plot data u 1:6 w lp notitle
|
||||
set xrange [0.0:6]
|
||||
set xtics 0.5
|
||||
set xlabel "1/$\mu$"
|
||||
set ylabel "E(sr-PBE)-E(FCI)"
|
||||
plot data u (1./$1):($3+11.02347855) w p notitle , data u (1./$1):($3+11.02347855) sm cs title "C_{2}", \
|
||||
data u (1./$1):(2.*$5+2.*5.40960365) w p notitle , data u (1./$1):(2.*$5+2.*5.40960365) sm cs title "C"
|
||||
#+END_SRC
|
||||
|
||||
#+RESULTS:
|
||||
[[file:c2-dz-bfd.png]]
|
||||
**** QMC
|
||||
|
||||
#+NAME:c2-dz-bfd-qmc
|
||||
| | C_2 | | | C | | | | |
|
||||
| $\mu$ | N_{det} | E(DMC) | Error | N_{det} | E(DMC) | Error | E_atomization | |
|
||||
|-------+---------+----------------+--------------+------+---------------+--------------+-----------------+---------------------------|
|
||||
| 1.e-6 | NA | NA | NA | 22 | -5.4167052434 | 0.0000222156 | -10.833410 - NA | sqrt(9.8706577e-10 + NA^2) |
|
||||
| 0.20 | NA | NA | NA | 9 | -5.4165906853 | 0.0000221124 | -10.833181 - NA | sqrt(9.7791647e-10 + NA^2) |
|
||||
| 0.30 | NA | NA | NA | 21 | -5.4188382207 | 0.0000229444 | -10.837676 - NA | sqrt(1.0528910e-9 + NA^2) |
|
||||
| 0.50 | NA | NA | NA | 135 | -5.4223620093 | 0.0000352887 | -10.844724 - NA | sqrt(2.4905847e-9 + NA^2) |
|
||||
| 0.75 | 52960 | -11.0820433720 | 0.0002115860 | 163 | -5.4269017472 | 0.0000303835 | 0.22823988 | 2.1590495e-4 |
|
||||
| 1.00 | 104403 | -11.0881137121 | 0.0002180137 | 330 | -5.4297546085 | 0.0000282413 | 0.22860450 | 2.2164186e-4 |
|
||||
| 1.75 | 408078 | -11.0919649694 | 0.0002479501 | 509 | -5.4319232617 | 0.0000273252 | 0.22811845 | 2.5094339e-4 |
|
||||
| 2.50 | 822205 | -11.0912801356 | 0.0003000786 | 513 | -5.4320468517 | 0.0000326056 | 0.22718643 | 3.0360075e-4 |
|
||||
| 3.80 | 703001 | -11.0910410057 | 0.0002770448 | 511 | -5.4319428879 | 0.0000258094 | 0.22715523 | 2.7943885e-4 |
|
||||
| 5.70 | 715415 | -11.0914323663 | 0.0002898056 | 498 | -5.4318199101 | 0.0000282036 | 0.22779255 | 2.9253747e-4 |
|
||||
| 8.50 | 1421782 | -11.0903763997 | 0.0003034897 | 498 | -5.4318044503 | 0.0000339472 | 0.22676750 | 3.0726344e-4 |
|
||||
| inf | 722672 | -11.0906066753 | 0.0002685622 | 498 | -5.4317735738 | 0.0000258448 | 0.22705953 | 2.7103794e-4 |
|
||||
#+TBLFM: $8=(2.*$6-$3) :: $9=sqrt(2.*$7*$7+$4*$4)
|
||||
|
||||
#+BEGIN_SRC gnuplot :var data=c2-dz-bfd-qmc :output file :file c2-dz-bfd-qmc.png
|
||||
reset
|
||||
set grid
|
||||
set xrange [0.0:2]
|
||||
set xtics 0.5
|
||||
set xlabel "1/$\mu$"
|
||||
set ylabel "E(srCIPSI/DMC)-E(FCI/DMC)"
|
||||
plot data u (1./$1):($3+11.09066753):4 w error notitle , data u (1./$1):($3+11.09066753) sm cs title "C_{2}", \
|
||||
data u (1./$1):($9+2.*$6+2.*5.4317735738):(sqrt($10**2+4.*$7**2)) w error notitle , data u (1./$1):($9+2.*$6+2.*5.4317735738) sm cs title "C"
|
||||
#+END_SRC
|
||||
|
||||
#+RESULTS:
|
||||
[[file:c2-dz-bfd-qmc.png]]
|
||||
|
||||
**** Analyzis of coefficients
|
||||
|
||||
#+BEGIN_SRC R :results output file graphics :file "./coefs-c2.png" :exports results :width 1000 :height 600
|
||||
coefs <- list()
|
||||
mus = c("0.75", "1.00", "1.75", "2.50", "3.80", "5.70", "8.50")
|
||||
for (mu in mus) {
|
||||
filename = paste0("/dev/shm/tmp/Anouar/C2/dz_bfd/c2_dz_bfd_", mu,"/determinants/psi_coef.gz")
|
||||
coefs[[mu]] <- sort(abs(read.table(filename,skip=2)$V1), decreasing=TRUE)[1:100000]
|
||||
}
|
||||
coefs_df <- as.data.frame(do.call(cbind, coefs))
|
||||
plot(coefs_df[,"1.00"],log="xy",type="n",xlab="Determinant",ylab="|C_i|")
|
||||
i <- 1
|
||||
colors = topo.colors(length(mus))
|
||||
for (mu in mus) {
|
||||
lines(coefs_df[,mu],type="l",col=colors[i],title=mu)
|
||||
i <- i+1
|
||||
}
|
||||
#+END_SRC
|
||||
|
||||
#+RESULTS:
|
||||
[[file:./coefs-c2.png]]
|
||||
|
||||
*** cc-pVTZ-BFD
|
||||
#+begin_example
|
||||
CARBON
|
||||
|
|
@ -593,7 +723,7 @@ F 1
|
|||
1 0.773485 1.000000
|
||||
|
||||
#+end_example
|
||||
68 AOs, __ MOs
|
||||
68 AOs, 58 MOs
|
||||
**** HF energy:
|
||||
| C2 | |
|
||||
| C | |
|
||||
|
|
@ -601,32 +731,37 @@ F 1
|
|||
**** CIPSI with natural orbitals
|
||||
|
||||
#+NAME: c2-tz-bfd
|
||||
| | C_{2} | | C | | |
|
||||
| $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization |
|
||||
|-------+--------+--------------+------+-------------+--------------|
|
||||
| 1.e-6 | | | | | 0. |
|
||||
| 0.20 | | | | | 0. |
|
||||
| 0.30 | | | | | 0. |
|
||||
| 0.50 | | | | | 0. |
|
||||
| 0.75 | | | | | 0. |
|
||||
| 1.00 | | | | | 0. |
|
||||
| 1.75 | | | | | 0. |
|
||||
| 2.50 | | | | | 0. |
|
||||
| 3.80 | | | | | 0. |
|
||||
| 5.70 | | | | | 0. |
|
||||
| 8.50 | | | | | 0. |
|
||||
| $\infty$ | 722672 | | | | 0. |
|
||||
| ExFCI | NA | -11.02343265 | | -5.40960365 | 0.20422535 |
|
||||
#+TBLFM: $8=(2.*$5+$7-$3)
|
||||
| | C_{2} | | C | | |
|
||||
| $\mu$ | N_{det} | E(CIPSI) | N_{det} | E(CIPSI) | E_atomization |
|
||||
|-------+--------+--------------+------+-------------------+-----------------+
|
||||
| 1.e-6 | NA | NA | 17 | -5.41553696548016 | -10.831074 - NA |
|
||||
| 0.20 | NA | NA | 17 | -5.41613005236001 | -10.832260 - NA |
|
||||
| 0.30 | NA | NA | 38 | -5.42137104699040 | -10.842742 - NA |
|
||||
| 0.50 | NA | NA | 138 | -5.42636764143841 | -10.852735 - NA |
|
||||
| 0.75 | NA | NA | 270 | -5.42679122653394 | -10.853582 - NA |
|
||||
| 1.00 | NA | NA | 528 | -5.42639163352912 | -10.852783 - NA |
|
||||
| 1.75 | NA | NA | 1077 | -5.42634487557905 | -10.852690 - NA |
|
||||
| 2.50 | NA | NA | 1034 | -5.42684001117528 | -10.853680 - NA |
|
||||
| 3.80 | NA | NA | 2172 | -5.42757813990369 | -10.855156 - NA |
|
||||
| 5.70 | NA | NA | 2160 | -5.42782845289081 | -10.855657 - NA |
|
||||
| 8.50 | NA | NA | 2166 | -5.42790762317720 | -10.855815 - NA |
|
||||
| $\infty$ | 722672 | NA | 2156 | -5.42791084828515 | -10.855822 - NA |
|
||||
| ExFCI | NA | -11.02343265 | | -5.42800915 | 0.16741435 |
|
||||
#+TBLFM: $6=(2.*$5-$3)
|
||||
|
||||
# #+BEGIN_SRC gnuplot :var data=c2-tz-bfd :output file :file c2-tz-bfd.png
|
||||
# reset
|
||||
# set log x
|
||||
# set grid
|
||||
# set xrange [0.01:100]
|
||||
# set xtics 0.1
|
||||
# plot data u 1:6 w lp notitle
|
||||
# #+END_SRC
|
||||
#+BEGIN_SRC gnuplot :var data=c2-tz-bfd :output file :file c2-tz-bfd.png
|
||||
reset
|
||||
set grid
|
||||
set xrange [0.0:6]
|
||||
set xtics 0.5
|
||||
set xlabel "1/$\mu$"
|
||||
set ylabel "E(sr-PBE)-E(FCI)"
|
||||
plot data u (1./$1):($3+11.02347855) w p notitle , data u (1./$1):($3+11.02347855) sm cs title "C_{2}", \
|
||||
data u (1./$1):(2.*$5+2.*5.42800915) w p notitle , data u (1./$1):(2.*$5+2.*5.42800915) sm cs title "C"
|
||||
#+END_SRC
|
||||
|
||||
#+RESULTS:
|
||||
[[file:c2-tz-bfd.png]]
|
||||
|
||||
# #+RESULTS:
|
||||
# [[file:c2-tz-bfd.png]]
|
||||
|
|
|
|||
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Loading…
Reference in New Issue