makefile

examples/CO/CO_EMO.inp

@@ -0,0 +1,79 @@
+(AlH Henry's EMO)
+
+atoms C O
+
+molecule CO
+
+(Total number of states taken into account)
+nstates 1
+
+(Total angular momentum quantum - a value or an interval)
+jrot 0 1 2 - 30
+
+(Defining the integration grid)
+grid
+ npoints 501 (odd)
+ range 0.5, 5.0
+ type 0 (nsub)
+ re 1.7
+end
+
+
+symmetry Cs(M)
+
+
+DIAGONALIZER
+ SYEV
+ enermax 28000
+end
+
+
+CONTRACTION
+ vib
+ vmax 1 
+END
+
+
+poten 1
+name "X1Sigma+"
+symmetry +
+lambda 0
+mult 1
+TYPE spf
+values
+v0 0.0
+re 1.128322846
+B0 609452.257
+b1 -0.6972002
+b2 -0.5850083
+b3 -0.12661
+b4 0.26656
+b5 0.5755
+b6 0.880
+b7 0.924
+b8 -5.660
+b9 -11.57
+b10 14.97
+b11 9.29
+end
+
+
+
+(alpha-0s isotropic)
+spin-spin 1 1 
+name "alpha-0s"
+spin 0.0 0.0
+lambda 0 0
+type BOBLEROY
+factor i (0, 1 or i)
+values
+re 1.13
+rref -1
+P 3
+Nt 1
+b0 1.95
+b1 0.0000000
+end
+
+
+