Subject: Question of the Gaussian Book

From: "Telkuni" <[email-masked]>
Date: Wed, 12 Jun 2002 03:33:39 +0900

Hello CCLers,

I have a question of the Gaussian book "Exploring Chemistry With Electronic 
Structure Methods, 2nd Edition."

In chapter 9, about job file 9_04a, there is an explanation "You should find the 
A1g in the transition list."

However, there is occupied A1g in 7th orbital:
                      6         7         8         9        10
                    (B1U)--O  (A1G)--O  (E1U)--O  (E1U)--O  (E2G)--O
  EIGENVALUES --   -11.23239  -1.15693  -1.01741  -1.01741  -0.82373,
 
there are other two occupied A1g:
                        1         2         3         4         5
                    (A1G)--O  (E1U)--O  (E1U)--O  (E2G)--O  (E2G)--O
  EIGENVALUES --   -11.23480 -11.23423 -11.23423 -11.23299 -11.23299
    and
                       11        12        13        14        15
                    (E2G)--O  (A1G)--O  (B1U)--O  (B2U)--O  (E1U)--O
  EIGENVALUES --    -0.82373  -0.71349  -0.63836  -0.61953  -0.58794.
 
1st A1g(E = -11.23480) is lowest MO, so it may have little relationship with 
excited states.
But, I think 12th A1g also has relationship with excited states.
 
Why the book pay attention to 7th MO?, and not to 12th?

  Sincerely yours,

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       Telkuni Tsuru     [email-masked]