new test case

QA/tests/cui_hiraobs/cui_hiraobs.nw

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+
+echo
+
+start cui_hiraobs
+title cui_hiraobs
+
+memory total 800 stack 400 heap 50 global 350 mb
+
+geometry noautoz units angstrom nocenter
+symmetry c1
+Cu 0.00000000 0.00000000 -2.328324
+I 0.00000000 0.00000000 0.01000
+end
+
+BASIS "ao basis" PRINT spherical
+#BASIS SET from Hirao et al
+Cu S
+67793730.000000000000 1.0000000
+Cu S
+7402227.000000000000 1.0000000
+Cu S
+1308011.000000000000 1.0000000
+Cu S
+300535.799999999988 1.0000000
+Cu S
+82258.000000000000 1.0000000
+Cu S
+25879.869999999999 1.0000000
+Cu S
+8976.531000000001 1.0000000
+Cu S
+3367.565000000000 1.0000000
+Cu S
+1342.896000000000 1.0000000
+Cu S
+564.183100000000 1.0000000
+Cu S
+248.112300000000 1.0000000
+Cu S
+113.002600000000 1.0000000
+Cu S
+52.547730000000 1.0000000
+Cu S
+23.161700000000 1.0000000
+Cu S
+10.756720000000 1.0000000
+Cu S
+4.642396000000 1.0000000
+Cu S
+2.077993000000 1.0000000
+Cu S
+0.851883500000 1.0000000
+Cu S
+0.115475400000 1.0000000
+Cu S
+0.040529830000 1.0000000
+Cu P
+51547.639999999999 1.0000000
+Cu P
+8852.146000000001 1.0000000
+Cu P
+2388.721000000000 1.0000000
+Cu P
+804.805200000000 1.0000000
+Cu P
+310.989800000000 1.0000000
+Cu P
+133.354200000000 1.0000000
+Cu P
+61.725930000000 1.0000000
+Cu P
+30.004980000000 1.0000000
+Cu P
+15.137720000000 1.0000000
+Cu P
+7.776631000000 1.0000000
+Cu P
+4.118344000000 1.0000000
+Cu P
+2.308633000000 1.0000000
+Cu P
+1.382120000000 1.0000000
+Cu P
+0.736779000000 1.0000000
+Cu P
+0.314988900000 1.0000000
+Cu D
+312.817300000000 1.0000000
+Cu D
+88.135560000000 1.0000000
+Cu D
+32.228440000000 1.0000000
+Cu D
+13.186590000000 1.0000000
+Cu D
+5.729524000000 1.0000000
+Cu D
+2.501917000000 1.0000000
+Cu D
+1.055047000000 1.0000000
+Cu D
+0.415686500000 1.0000000
+Cu D
+0.147854700000 1.0000000
+# Polarization using Def2-TZVPP
+Cu D
+0.0850000 1.0000000
+Cu F
+1.2090000 1.0000000
+Cu F
+4.9360000 1.0000000
+Cu G
+3.2450000 1.0000000
+#BASIS SET from Hirao et al
+I S
+1350761000.000000 1.0000000
+I S
+140741000.000000 1.0000000
+I S
+23304840.000000 1.0000000
+I S
+4881740.000000 1.0000000
+I S
+1211491.000000 1.0000000
+I S
+346880.400000 1.0000000
+I S
+110907.500000 1.0000000
+I S
+38854.140000 1.0000000
+I S
+14707.510000 1.0000000
+I S
+5940.218000 1.0000000
+I S
+2537.545000 1.0000000
+I S
+1132.650000 1.0000000
+I S
+524.297100 1.0000000
+I S
+249.559400 1.0000000
+I S
+111.315100 1.0000000
+I S
+55.110580 1.0000000
+I S
+27.496280 1.0000000
+I S
+13.209670 1.0000000
+I S
+6.707741 1.0000000
+I S
+2.767991 1.0000000
+I S
+1.299252 1.0000000
+I S
+0.324232 1.0000000
+I S
+0.125806 1.0000000
+I P
+1560129.000000 1.0000000
+I P
+221656.900000 1.0000000
+I P
+48283.240000 1.0000000
+I P
+13753.130000 1.0000000
+I P
+4719.456000 1.0000000
+I P
+1833.018000 1.0000000
+I P
+777.296300 1.0000000
+I P
+352.848500 1.0000000
+I P
+168.532300 1.0000000
+I P
+83.534380 1.0000000
+I P
+42.271890 1.0000000
+I P
+21.131020 1.0000000
+I P
+10.787440 1.0000000
+I P
+5.445647 1.0000000
+I P
+2.673281 1.0000000
+I P
+1.264640 1.0000000
+I P
+0.482849 1.0000000
+I P
+0.202309 1.0000000
+I P
+0.078017 1.0000000
+I D
+2857.115000 1.0000000
+I D
+806.613100 1.0000000
+I D
+306.287000 1.0000000
+I D
+135.031500 1.0000000
+I D
+64.765720 1.0000000
+I D
+32.410230 1.0000000
+I D
+16.533210 1.0000000
+I D
+8.570267 1.0000000
+I D
+4.389750 1.0000000
+I D
+2.156563 1.0000000
+I D
+1.010649 1.0000000
+I D
+0.420592 1.0000000
+# polarization etc for iodine
+I D
+0.17000000000 1.0000000
+I F
+0.44141808 1.0000000
+I F
+2.1800000 1.0000000
+End
+
+charge 0
+property
+efieldgradZ4
+end
+
+relativistic
+zora on
+zora:cutoff_EFG 1d-8
+zora:cutoff 1d-30
+end
+
+# set dft:no_prune T
+set dft:tol_rho 1d-30
+set dft:job_grid_acc 1d-20
+
+dft
+grid xfine
+xc becke88 lyp
+convergence energy 1e-8 diis 40 ncyds 40 damp 90 nolevelshifting rabuck 5
+iterations 500
+end
+
+task dft property