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new test cases
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4 changed files with 295 additions and 1452 deletions
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echo
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start cho_bp
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title cho_bp
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memory total 800 stack 400 heap 50 global 350 mb
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geometry noautoz units angstrom nocenter
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symmetry c1
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C 10.00000000 20.00000000 30.00000000
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O 11.18337200 20.00000000 30.00000000
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H 9.36848179 20.94387462 30.00000000
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end
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basis
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"*" library 6-311G**
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end
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charge 0
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property
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shielding
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end
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set dft:tol_rho 1d-30
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set int:acc_std 1d-32
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set int:cando_txs f
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set dft:job_grid_acc 1d-20
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dft
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odft
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mult 2
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grid xfine
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direct
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xc becke88 perdew86
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convergence energy 1e-8 diis 80 ncyds 80 damp 0
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end
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task dft property
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Load diff
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@ -1,6 +1,7 @@
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echo
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start cho_bp
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title cho_bp
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start cho_cs_analytic
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title cho_cs_analytic
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memory total 800 stack 400 heap 50 global 350 mb
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File diff suppressed because it is too large
Load diff
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