Initial Polarization Process

2023-02-23 04:07:40 -03:00
parent 0f7484756b
commit b9b6c373b1
6 changed files with 73 additions and 23 deletions
--- a/config.example.yml
+++ b/config.example.yml
@@ -1,5 +1,5 @@
 crystal_pol:
-    mem: 28
+    mem: 24
    n_procs: 20
    level: "b3lyp/aug-cc-pVDZ"
    pop: "chelpg"