Subject: Re: CCL:Need Job Samples of G94 with opt=QST2 or QST3

From: Julie Thomas <[email-masked]>
Date: Mon, 20 Oct 1997 09:09:04 -0600

At 10:46 PM +0800 10/14/97, Yubo Fan wrote:
>Hi, Netters,
>
>I tried some new methods of Gaussian 94 for optimization of Transition
>States. I have some questions. When I use opt=QST3 option, can I use
>cartesian coordination for the three molecular specifications.
>If I can, could you please give some input file examples?
>
>Thank you very much
>
>Y. Fan

Yubo,

Here's an input example. Note that things work a lot more smoothly if
the atoms are numbered in the same order in all three molecules.

#p B3LYP/6-31g** pop=reg opt=qst3
  scfcyc=100 guess=check

H2C2B4H4 DFT closo Geometry

0 1
B          0.000000    1.218650    0.000000
B          -0.020210   -1.218485    0.000000
C          0.729137   -0.006044    0.770928
C          0.729137   -0.006044   -0.770928
B          -0.896179    0.007433    0.854660
B          -0.896179    0.007433   -0.854660
H          0.213319    2.377593    0.000000
H          0.173781   -2.380816    0.000000
H          1.585949   -0.013113    1.428443
H          1.585949   -0.013113   -1.428443
H          -1.622902    0.013410    1.784487
H          -1.622902    0.013410   -1.784487

H2C2B4H4 DFT nido-apart Geometry

-2 1
B           1.329358    0.000000   -0.312299
C           0.385232    1.221441   -0.235460
C           0.385232   -1.221441   -0.235460
B          -1.140423    0.831213   -0.244145
B          -1.140423   -0.831213   -0.244145
B          -0.011608    0.000000    0.895023
H           0.158569    0.000000    2.100376
H           2.539991    0.000000   -0.083097
H           0.752053    2.209136    0.096806
H           0.752053   -2.209136    0.096806
H          -2.004989    1.655963    0.071227
H          -2.004989   -1.655963    0.071227

H2C2B4H4 DFT closo-nido guess Geometry

-2 1
B          -1.116552   -0.712118    0.316142
B           1.319388    0.415633   -0.438336
B           0.517915   -0.625567    0.906472
B           0.201176    1.345190    0.271473
C           0.374586   -0.844057   -0.642670
C          -1.186995    0.654233   -0.254030
H           1.105716   -1.328091    1.709686
H           0.146800    2.334702    1.014366
H          -1.910572   -1.654185    0.179768
H           2.545587    0.303318   -0.576434
H           0.316151   -1.741584   -1.274014
H          -1.938866    1.109094   -0.951926

!