ISOTOPES

[yang at tc.bham.ac.uk]

For Molpro98
you need to change the following lines from:

c       q(iatmass+i-1)=atmass(ztag(i))
c     1822.68 is the constant AtoAU of rmass.f
        q(iatmass+i-1)=rmass(ipointer)/AtoAU

to:

      q(iatmass+i-1)=atmass(ztag(i))
c     1822.68 is the constant AtoAU of rmass.f
c       q(iatmass+i-1)=rmass(ipointer)/AtoAU

in src/opt/frequencies.f. Then recomplie this file and

ar -r libmolpro.a frequencies.o

and then make. After this, "mass, H4,2.0" should work.

For Molpro2000.1

You can just use "mass,iso,H4, 2.0".



> Dear owner molpro-user,
> I have been using Molpro program to compute excited electronic states of
> methane (CH4)...and then I wish to investigate the effect of isotope so
> I replace a H atom by a D atom (H4C becomes H3CD)...but I get a problem.
> I could not know how to compute H3CD by using Molpro 98. Please help
> me...I tried to use MASS keyword to define atomic mass of D as 2 a.u.
> but it did not work. (for example, I defined "Mass,H,2")
> Thank you for your attention and be very sorry for annoying you...
> Best wishes to you
> Sincerely yours,
> T. L. Nguyen
> 
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