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Alex Granovsky
gran@classic.chem.msu.su

On Mon May 30 '11 9:58am, Mikhail Altaisky wrote
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>Can any body tell me what is written in $VEC group in PUNCH file. I guess these should be coefficients of decomposition of orbitales into a basis. What is in rows and what is in columns?

The first number in a row (1 or 2 digits) is the orbital # by modulo 100.

The second number (up to 3 digits) is the sequential number of line
containing MO coefficients. The numbering (re)starts from 1 for each orbital.

The last numbers (double precision data, up to five in a row)
are coefficients of MO decomposition over atomic basis set using
exactly the same AO numbering scheme as used in the output files.

Regards,
Alex Granovsky


> $VEC
> 1  1 9.86432973E-01 8.38700939E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 1  2-2.56951124E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 2  1-2.41248915E-01 2.72605967E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 2  2 7.94896689E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
> 3  1 0.00000000E+00 0.00000000E+00 5.32463957E-01 0.00000000E+00 0.00000000E+00
> 3  2 0.00000000E+00 6.10430166E-01 0.00000000E+00 0.00000000E+00
> 4  1 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.34046696E-01-2.27930815E-01