diff --git a/input/basis b/input/basis index a18b478..b9ca7b5 100644 --- a/input/basis +++ b/input/basis @@ -1,14 +1,9 @@ -1 2 +1 3 S 3 1.00 - 18.7311370 0.03349460 - 2.8253937 0.23472695 - 0.6401217 0.81375733 + 38.3600000 0.0238090 + 5.7700000 0.1548910 + 1.2400000 0.4699870 S 1 1.00 - 0.1612778 1.0000000 -2 2 -S 3 1.00 - 18.7311370 0.03349460 - 2.8253937 0.23472695 - 0.6401217 0.81375733 -S 1 1.00 - 0.1612778 1.0000000 + 0.2976000 1.0000000 +P 1 1.00 + 1.2750000 1.0000000 diff --git a/input/molecule b/input/molecule index 1578c45..e9384c4 100644 --- a/input/molecule +++ b/input/molecule @@ -1,5 +1,4 @@ # nAt nEl nCore nRyd - 2 2 0 0 + 1 2 0 0 # Znuc x y z -1. 0. 0. 0.4 -1. 0. 0. -0.4 \ No newline at end of file + 2.0 0.0 0.0 0.0 diff --git a/input/weight b/input/weight index a18b478..b9ca7b5 100644 --- a/input/weight +++ b/input/weight @@ -1,14 +1,9 @@ -1 2 +1 3 S 3 1.00 - 18.7311370 0.03349460 - 2.8253937 0.23472695 - 0.6401217 0.81375733 + 38.3600000 0.0238090 + 5.7700000 0.1548910 + 1.2400000 0.4699870 S 1 1.00 - 0.1612778 1.0000000 -2 2 -S 3 1.00 - 18.7311370 0.03349460 - 2.8253937 0.23472695 - 0.6401217 0.81375733 -S 1 1.00 - 0.1612778 1.0000000 + 0.2976000 1.0000000 +P 1 1.00 + 1.2750000 1.0000000