[molpro-user] Forcing SURF code to work with a diatomic
bkwx97 at mst.edu
Wed Jan 24 18:47:01 CET 2018
I was wondering if there was a way to force SURF&VPT2 to work with a
diatomic? I can get surf to generate something but VPT2 seems to fail. I'm
attaching my input.
I realize that since it's a diatomic getting an accurate ZPVE is relatively
easy, but I want to keep consistency in my protocol & it's standard to
compute the ZPVE of any species involved with VPT2.
2 ! Number of atoms
H 0.3708505547 0.0000000000 0.0000000000
H -0.3708505547 0.0000000000 0.0000000000
surf,start1D=label1,type=qff,sym=none,NDIM=1 !(3) generate a QFF
poly,vam=0,NDIM=1 !(4) transform the PES to
vpt2,print=2 !(5) do a VPT2 calculation
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