Subject: Orbital Symmetry

From: Greg Rechtsteiner <[email-masked]>
Date: Mon, 20 Nov 2000 15:20:58 -0600

Hello,

I am in need of some help with Gaussian98W rev. A.9.
I am trying to look at excited states of Cn clusters, chains and rings.
(I am also doing a Pop=Full.)
The chain calculations work fine and give me the orbital symmetries (as
shown below).

However, no indo guess or orbital symmetries are reported for the ring species.
These species have D7h, C8h, D9h, and C10h symmetries.
A D6h C6H6 calculations does give me orbital symmetries.

This looks like a limitation in the code.
Is there a way around this?
Or, is there a way to reduce the point group so that I can get reliable,
orbital symmetries from Pop=Full calculations so that I can characterize
the excited state transitions?

Any help is appreciated.

Thank you,

Greg Rechtsteiner

Chains:

  Projected INDO Guess.
  Initial guess orbital symmetries:
    Alpha Orbitals:
        Occupied  (SGG) (SGG) (SGG) (SGG) (SGG) (SGG) (SGG) (SGU)
                  (SGU) (SGU) (SGU) (SGU) (SGU) (SGU) (SGG) (SGU)
                  (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU)
                  (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU)
                  (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PIG)
                  (PIG) (PIU) (PIU)
        Virtual   (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG)
                  (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU)
                  (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG)
                  (SGU) (SGG) (SGU) (SGG) (SGG) (SGG) (?A) (?A)
                  (SGG) (SGG) (SGG) (SGG) (?A) (?A) (SGG) (SGG)
                  (SGG) (SGG) (?A) (?A) (SGG) (SGG) (SGG) (SGG)
                  (?A) (?A) (SGG) (SGG) (SGG) (?A) (?A) (SGG) (SGG)
                  (SGG) (?A) (?A) (SGG) (DLTG) (?A) (?A) (?A) (?A)
                  (?A) (?A) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG)
                  (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG)
                  (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG)
                  (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (?B)
                  (?B) (?B) (?B) (?B) (?B) (?B) (SGU) (SGU) (SGU)
                  (?B) (?B) (SGU) (SGU) (SGU) (SGU) (?B) (?B) (SGU)
                  (SGU) (SGU) (SGU) (?B) (?B) (SGU) (SGU) (SGU)
                  (SGU) (?B) (?B) (SGU) (SGU) (SGU) (?B) (?B) (SGU)
                  (SGU) (?B) (?B) (?B) (?B) (PIU) (PIU) (PIU) (PIU)
                  (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU)
                  (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU)
                  (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU)
    Beta Orbitals:
        Occupied  (SGG) (SGG) (SGG) (SGG) (SGG) (SGG) (SGG) (SGU)
                  (SGU) (SGU) (SGU) (SGU) (SGU) (SGU) (SGG) (SGU)
                  (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGU)
                  (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU)
                  (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PIG)
                  (PIG)
        Virtual   (PIU) (PIU) (PIG) (PIG) (PIU) (PIU) (SGU) (PIG)
                  (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
                  (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG)
                  (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (SGG) (SGG)
                  (?A) (?A) (SGG) (SGG) (SGG) (SGG) (?A) (?A) (SGG)
                  (SGG) (SGG) (SGG) (?A) (?A) (SGG) (SGG) (SGG)
                  (SGG) (?A) (?A) (SGG) (SGG) (SGG) (?A) (?A) (SGG)
                  (SGG) (SGG) (?A) (?A) (SGG) (DLTG) (?A) (?A) (?A)
                  (?A) (?A) (?A) (DLTG) (PIG) (PIG) (PIG) (PIG)
                  (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG)
                  (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG)
                  (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG)
                  (?B) (?B) (?B) (?B) (?B) (?B) (?B) (SGU) (SGU)
                  (SGU) (?B) (?B) (SGU) (SGU) (SGU) (SGU) (?B) (?B)
                  (SGU) (SGU) (SGU) (SGU) (?B) (?B) (SGU) (SGU)
                  (SGU) (SGU) (?B) (?B) (SGU) (SGU) (SGU) (?B) (?B)
                  (SGU) (SGU) (?B) (?B) (?B) (?B) (PIU) (PIU) (PIU)
                  (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU)
                  (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU)
                  (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU)
                  (PIU)
  <S**2> of initial guess= 2.2787

Rings:

  (Enter c:\program files\G98W\l401.exe)
  Projected INDO Guess.
  Leave Link  401 at Tue May 16 13:21:48 2000, MaxMem=   10485760