Initial Work on Reading Crystal and Creation Gaussian Input

2022-12-26 06:49:14 -03:00
parent 787d17eccd
commit 3716017cb0
30 changed files with 3262 additions and 852 deletions
--- a/config.example.yml
+++ b/config.example.yml
@@ -0,0 +1,8 @@
+crystal_pol:
+    mem: 42
+    n_procs: 20
+    level: "b3lyp/aug-cc-pVDZ"
+    pop: "chelpg"
+    mult: [0, 1]
+    n_atoms: 18
+    comment: "DC-MBI UAEnvolvida"