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in the introduction, the input file should contain the following
We will consider these three in turn.
- Geometry specification.
- Specification of one-electron basis set (although there is a
- Specification of the method to compute the many-electron wavefunction.
Several calculations of different type can follow each other.
All input can be given in upper or lower case and in free format.
Most input lines start with a keyword, which is followed by numbers or
other specifications (options). The different entries on each line should be
separated by commas (see next section for more explanation about this).