Attachment 'Using extract_saptdft.py'

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   1 $ ls
   2 globalminconfig_ordered.geom  water2_11.clt  water2_1_dHF  water2_3_dHF  water2_5_dHF  water2_7_dHF  water2_9_dHF
   3 water2_1                      water2_11_dHF  water2_2      water2_4      water2_6      water2_8      water2_deltahf_scan.clt
   4 water2_10                     water2_12      water2_2.clt  water2_4.clt  water2_6.clt  water2_8.clt  water2_saptdft_scan.clt
   5 water2_10.clt                 water2_12.clt  water2_2_dHF  water2_4_dHF  water2_6_dHF  water2_8_dHF
   6 water2_10_dHF                 water2_12_dHF  water2_3      water2_5      water2_7      water2_9
   7 water2_11                     water2_1.clt   water2_3.clt  water2_5.clt  water2_7.clt  water2_9.clt
   8 $
   9 $ extract_saptdft.py water2_*
  10 kJ/mol          elst        exch         ind        exind        dHF        disp       exdisp       total
  11 water2_1    -79.88525   138.51670   -67.90425    47.21620   -16.06246   -30.85849     7.53036    -1.44719
  12 water2_10    -7.49606     0.72324    -0.70207     0.12027     0.05605    -1.35946     0.07266    -8.58537
  13 water2_11    -3.23829     0.02026    -0.18011     0.00285     0.04701    -0.26896     0.00266    -3.61458
  14 water2_12    -1.70827     0.00057    -0.05517     0.00007     0.02144    -0.07633     0.00010    -1.81760
  15 water2_2    -51.26629    69.87602   -32.14671    21.32642    -7.94215   -19.72405     4.31327   -15.56349
  16 water2_3    -41.66366    49.51204   -22.46926    14.28243    -5.49456   -15.80083     3.22541   -18.40841
  17 water2_4    -34.22959    35.03832   -15.85054     9.54977    -3.79562   -12.67985     2.39703   -19.57049
  18 water2_5    -28.83334    25.42702   -11.56678     6.57399    -2.69150   -10.36566     1.81364   -19.64263
  19 water2_6    -23.90075    17.47970    -8.10563     4.25782    -1.78447    -8.21776     1.30445   -18.96665
  20 water2_7    -20.30716    12.32561    -5.89850     2.84873    -1.20097    -6.64016     0.95647   -17.91598
  21 water2_8    -17.43745     8.68310    -4.35104     1.90798    -0.79830    -5.38078     0.69897   -16.67752
  22 water2_9    -13.22459     4.29450    -2.44350     0.85858    -0.31987    -3.56681     0.36991   -14.03178

Attached Files

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  • [get | view] (2021-02-19 14:34:07, 1.5 KB) [[attachment:Eint-SAPTDFT-aTZ-PBE0CS00.dat]]
  • [get | view] (2021-02-19 14:37:03, 1.2 KB) [[attachment:Min1-Hb1.geom]]
  • [get | view] (2021-02-19 14:37:17, 1.2 KB) [[attachment:Min2-S1.geom]]
  • [get | view] (2021-02-19 14:37:38, 1.2 KB) [[attachment:Min3-S2.geom]]
  • [get | view] (2021-02-19 14:37:52, 1.2 KB) [[attachment:Min4-T1.geom]]
  • [get | view] (2021-02-19 14:38:19, 1.2 KB) [[attachment:Min5-T2.geom]]
  • [get | view] (2021-02-19 14:31:19, 0.1 KB) [[attachment:Running the Delta-HF calculations]]
  • [get | view] (2021-02-19 14:32:29, 3.1 KB) [[attachment:Summary of SAPT(DFT) energies]]
  • [get | view] (2021-02-19 14:32:48, 2.0 KB) [[attachment:The DELTA-HF energy]]
  • [get | view] (2021-02-19 14:29:44, 1.3 KB) [[attachment:Using batch_camcasp.py]]
  • [get | view] (2021-02-19 14:33:34, 2.0 KB) [[attachment:Using extract_saptdft.py]]
  • [get | view] (2021-02-19 14:33:17, 1.0 KB) [[attachment:extract_saptdft.py help]]
  • [get | view] (2021-02-19 14:29:21, 1.0 KB) [[attachment:globalminconfig_ordered.geom]]
  • [get | view] (2021-02-19 14:35:49, 1.6 KB) [[attachment:pyridine2-deltahf-scan.clt]]
  • [get | view] (2021-02-19 14:35:31, 1.7 KB) [[attachment:pyridine2-saptdft-scan.clt]]
  • [get | view] (2021-02-19 14:36:48, 0.2 KB) [[attachment:run-deltahf.command]]
  • [get | view] (2021-02-19 14:36:21, 0.2 KB) [[attachment:run-saptdft.command]]
  • [get | view] (2021-02-19 14:34:26, 47.3 KB) [[attachment:water2-globalmin.png]]
  • [get | view] (2021-02-19 14:29:03, 0.9 KB) [[attachment:water2_deltahf_scan.clt]]
  • [get | view] (2021-02-19 14:28:38, 1.3 KB) [[attachment:water2_saptdft_scan.clt]]
  • [get | view] (2021-02-19 14:28:13, 74.6 KB) [[attachment:water_dimer.png]]
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