diff --git a/test/water_clusters/make_input.py b/test/water_clusters/make_input.py index ad0a6e26..c16896ed 100755 --- a/test/water_clusters/make_input.py +++ b/test/water_clusters/make_input.py @@ -3,14 +3,14 @@ import sys if ( len(sys.argv) != 4 ): - print "Usage: ./make_input.py " - print " can be: w1 w2 w3 w4 w5 w6cage w6book w6prism w6cyclic w7 w8s4 w8d2d" - print " w9 w10 w11i434 w11i4412 w11i443 w11i515 w11i551 w12 w13 w14" - print " w15 w16 w17int w17surf w18 w19 w20dode w20fused w20face w20edge" - print " rubrene" - print " can be 6-31G 6-311G cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ etc." - print "Note that is case sensitive and must correspond to a file in AQUARIUS/basis." - print " can be ccd, ccsd, or ccsdt" + print("Usage: ./make_input.py ") + print(" can be: w1 w2 w3 w4 w5 w6cage w6book w6prism w6cyclic w7 w8s4 w8d2d") + print(" w9 w10 w11i434 w11i4412 w11i443 w11i515 w11i551 w12 w13 w14") + print(" w15 w16 w17int w17surf w18 w19 w20dode w20fused w20face w20edge") + print(" rubrene") + print(" can be 6-31G 6-311G cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ etc.") + print("Note that is case sensitive and must correspond to a file in AQUARIUS/basis.") + print(" can be ccd, ccsd, or ccsdt") sys.exit() #------------ @@ -1698,7 +1698,7 @@ def print_cc(file,method): filename = name+'.aq' file = open(filename,'w\n') -print name +print(name) print_geom(file,cluster) print_basis(file,basis)