v0.0.1

Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com>
2021-06-17 20:01:42 -03:00
commit 2899031b71
31 changed files with 12048 additions and 0 deletions
--- a/control.in
+++ b/control.in
@@ -0,0 +1,21 @@
+# diceplayer
+initcyc = 1 
+maxcyc = 3
+opt = NO
+nprocs = 2
+qmprog = g09
+lps = no
+ghosts = no
+altsteps = 20000
+
+# dice
+ncores = 1
+nmol = 1 100 
+dens = 0.75 
+nstep = 40000 60000 50000
+isave = 1000
+ljname = phb.pot
+outname = phb
+
+# Gaussian
+level = MP2/aug-cc-pVTZ