Nguyen Thanh Lam
lam at linmc.iams.sinica.edu.tw
Wed Apr 26 03:25:53 BST 2000
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
T. L. Nguyen
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