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Merge pull request #1051 from edoapra/compilers-august-2024
bsse sodft QA test
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,127 @@ | ||
| start | ||
|
|
||
| geometry | ||
| Ra 0.44112072 1.06625414 0.40297364 | ||
| O 1.57481988 -0.66570916 -0.89280916 | ||
| O 1.50039128 -1.64161292 1.11637279 | ||
| O -2.21724142 -2.67822297 0.25046637 | ||
| O -1.22301820 -0.68530359 0.52622599 | ||
| C 1.19554877 -1.59874464 -0.08580611 | ||
| C 0.03135780 -2.44530395 -0.55066596 | ||
| H 0.16250172 -3.50248862 -0.32141090 | ||
| H -0.05260122 -2.31432742 -1.63550306 | ||
| C -1.26910927 -1.93154054 0.12183222 | ||
| end | ||
|
|
||
| basis spherical | ||
| Ra s | ||
| 1.174730E+01 1.388300E-02 -2.387000E-03 0.000000E+00 0.000000E+00 | ||
| 7.338780E+00 -1.038390E-01 2.731800E-02 0.000000E+00 0.000000E+00 | ||
| 4.585540E+00 2.822150E-01 -8.981400E-02 0.000000E+00 0.000000E+00 | ||
| 1.700550E+00 -7.370750E-01 2.774530E-01 0.000000E+00 0.000000E+00 | ||
| 4.192610E-01 8.827450E-01 -4.619600E-01 0.000000E+00 0.000000E+00 | ||
| 1.985340E-01 4.498920E-01 -3.389120E-01 1.000000E+00 0.000000E+00 | ||
| 4.823600E-02 1.151500E-02 7.175600E-01 0.000000E+00 0.000000E+00 | ||
| 2.013700E-02 -2.424000E-03 5.147290E-01 0.000000E+00 1.000000E+00 | ||
| Ra p | ||
| 7.842400E+00 -8.652000E-03 2.053000E-03 0.000000E+00 | ||
| 4.887000E+00 4.426400E-02 -1.167300E-02 0.000000E+00 | ||
| 1.713100E+00 -2.499090E-01 7.158700E-02 0.000000E+00 | ||
| 4.303400E-01 6.353660E-01 -2.082420E-01 0.000000E+00 | ||
| 1.838000E-01 4.899730E-01 -2.214380E-01 0.000000E+00 | ||
| 4.836300E-02 4.619900E-02 5.170550E-01 0.000000E+00 | ||
| 1.938200E-02 -8.439000E-03 6.171140E-01 1.000000E+00 | ||
| Ra d | ||
| 2.892610E-01 2.749660E-01 0.000000E+00 | ||
| 9.429200E-02 5.213390E-01 0.000000E+00 | ||
| 3.016700E-02 4.301910E-01 1.000000E+00 | ||
| O library cc-pvdz | ||
| C library cc-pvdz | ||
| H library cc-pvdz | ||
| bqRa s | ||
| 1.174730E+01 1.388300E-02 -2.387000E-03 0.000000E+00 0.000000E+00 | ||
| 7.338780E+00 -1.038390E-01 2.731800E-02 0.000000E+00 0.000000E+00 | ||
| 4.585540E+00 2.822150E-01 -8.981400E-02 0.000000E+00 0.000000E+00 | ||
| 1.700550E+00 -7.370750E-01 2.774530E-01 0.000000E+00 0.000000E+00 | ||
| 4.192610E-01 8.827450E-01 -4.619600E-01 0.000000E+00 0.000000E+00 | ||
| 1.985340E-01 4.498920E-01 -3.389120E-01 1.000000E+00 0.000000E+00 | ||
| 4.823600E-02 1.151500E-02 7.175600E-01 0.000000E+00 0.000000E+00 | ||
| 2.013700E-02 -2.424000E-03 5.147290E-01 0.000000E+00 1.000000E+00 | ||
| bqRa p | ||
| 7.842400E+00 -8.652000E-03 2.053000E-03 0.000000E+00 | ||
| 4.887000E+00 4.426400E-02 -1.167300E-02 0.000000E+00 | ||
| 1.713100E+00 -2.499090E-01 7.158700E-02 0.000000E+00 | ||
| 4.303400E-01 6.353660E-01 -2.082420E-01 0.000000E+00 | ||
| 1.838000E-01 4.899730E-01 -2.214380E-01 0.000000E+00 | ||
| 4.836300E-02 4.619900E-02 5.170550E-01 0.000000E+00 | ||
| 1.938200E-02 -8.439000E-03 6.171140E-01 1.000000E+00 | ||
| bqRa d | ||
| 2.892610E-01 2.749660E-01 0.000000E+00 | ||
| 9.429200E-02 5.213390E-01 0.000000E+00 | ||
| 3.016700E-02 4.301910E-01 1.000000E+00 | ||
| bqO library O cc-pvdz | ||
| bqC library C cc-pvdz | ||
| bqH library H cc-pvdz | ||
| end | ||
|
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||
|
|
||
| dft | ||
| direct | ||
| end | ||
|
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||
| bsse | ||
| mon ra 1 | ||
| charge 2 | ||
| mon malonate 2 3 4 5 6 7 8 9 10 | ||
| charge -2 | ||
| end | ||
| ecp | ||
| Ra nelec 78 | ||
| Ra ul | ||
| 2 1.00000000 0.000000000 | ||
| Ra S | ||
| 2 4.050730190 84.553966136 | ||
| 2 2.183125393 6.570871174 | ||
| Ra P | ||
| 2 4.912257494 52.355105424 | ||
| 2 5.028625662 104.705297690 | ||
| 2 2.274507705 8.945169440 | ||
| 2 1.776652685 18.106864155 | ||
| Ra D | ||
| 2 1.863529799 5.300115757 | ||
| 2 1.603971106 7.970570122 | ||
| 2 0.690407250 1.680466360 | ||
| 2 0.732716750 2.824510060 | ||
| Ra F | ||
| 2 8.103105878 6.519691354 | ||
| 2 7.869446766 9.510581379 | ||
| 2 1.394055589 -2.922060062 | ||
| 2 1.337145152 -3.657363669 | ||
| Ra G | ||
| 2 1.857939793 -5.335911193 | ||
| 2 1.821609586 -6.450124889 | ||
| end | ||
| #task dft energy | ||
|
|
||
| so | ||
| Ra P | ||
| 2 4.912257494 -104.710210847 | ||
| 2 5.028625662 104.705297690 | ||
| 2 2.274507705 -17.890338879 | ||
| 2 1.776652685 18.106864155 | ||
| Ra D | ||
| 2 1.863529799 -5.300115757 | ||
| 2 1.603971106 5.313713415 | ||
| 2 0.690407250 -1.680466360 | ||
| 2 0.732716750 1.883006707 | ||
| Ra F | ||
| 2 8.103105878 -4.346460903 | ||
| 2 7.869446766 4.755290690 | ||
| 2 1.394055589 1.948040042 | ||
| 2 1.337145152 -1.828681835 | ||
| Ra G | ||
| 2 1.857939793 2.667955597 | ||
| 2 1.821609586 -2.580049956 | ||
| end | ||
|
|
||
| task sodft energy |
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