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Fixed CISD test

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This commit is contained in:
Anthony Scemama 2019-01-05 02:00:22 +01:00
parent a85f1212f3
commit 4504f35336
1 changed files with 1 additions and 1 deletions
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src/cisd/30.cisd.bats
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@ -29,7 +29,7 @@ function run() {
@test "[Cu(NH3)4]2+" {
qp_set_mo_class cu_nh3_4_2plus.ezfio -core "[1-24]" -act "[25-45]" -del "[46-87]"
run cu_nh3_4_2plus.ezfio -1862.98685486633 -1862.68819645070
run cu_nh3_4_2plus.ezfio -1862.98686836443 -1862.68820041268
}
@test "C2H2" {