Read Potentials and Initial Testing

2023-03-04 16:20:25 -03:00
parent 7a87204181
commit 71744641ff
35 changed files with 793 additions and 2836 deletions
--- a/control.example.yml
+++ b/control.example.yml
@@ -0,0 +1,23 @@
+diceplayer:
+    maxcyc: 3
+    opt: no
+    nprocs: 4
+    qmprog: 'g16'
+    lps: no
+    ghosts: no
+    altsteps: 20000
+
+dice:
+    ncores: 3
+    nmol: [1, 50]
+    dens: 0.75
+    nstep: [2000, 3000]
+    isave: 1000
+    outname: 'phb'
+    ljname: 'phb.ljc'
+    randominit: 'always'
+
+gaussian:
+    qmprog: 'g16'
+    level: 'MP2/aug-cc-pVDZ'
+    keywords: 'freq'