Biomedical Engineering Reference
In-Depth Information
repeated read/write operations involving slow devices like disks and magnetic tape was
to calculate afresh the integrals as and when needed on each cycle. That is the meaning
of
SCF
Direct
in the route. The break-even point between Traditional and Direct
calculations depends on many factors, but roughly speaking calculations involving more
than 100 basis functions are best done with the Direct option. In fact this is the default
option in Gaussian 03, I only wrote it out to draw attention to the issue. It is simply a
historical trade-off between processor power and disk transfer rate.
The
Pop = Full
is simply an option to print out all the LCAO coefficients and
everything else one might possibly need at the end of the calculation. The next two records
are the title then the charge on the molecule (0 in this case) and the spin multiplicity (it is a
singlet spin state). Then come the Cartesian coordinates in angstroms, in the usual manner.
I could have also have input the molecular geometry as a Z-matrix, as I would have been
obliged to do all those years ago.
=
17.1 Output
I actually ran this job on my laptop under MS/Windows. The output is straightforward and
I will explain it one piece at a time.
Entering Link1=C:\G03W\l1.exe PID=2368.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc.
All Rights Reserved.
This is the Gaussian(R) 03 program. It is based on the
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
Cite this work as:
Gaussian 03, Revision B.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev,
A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala,
K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
