There is also a possibility to calculate any orbital as long as it is present in the t21 file in the BAS representation. The input syntax is as follows:
Generic section1%variable1 section2%variable2 End
In the example above, each line contains the section and variable name of the orbital in the input t21 file. The length of the variable should be equal to the number of atomic functions (naos) and it is supposed to contain expansion coefficients of the orbital on the basis of atomic (primitive) functions.
The calculation results are stored in the output file in sections and variables with exactly the same names as specified in the input. The section and variable names may contain spaces although the leading and training spaces are discarded.
