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Description
Describe the bug
When parsing frequencies from Molpro's output, if the output has imaginary frequencies (as in the example output), then the function returns them as non-negative.
example:
>>> from arc.parser import parse_frequencies
>>> parse_frequencies("output.txt", software="Molpro")
array([2127. , 456.65, 691.4 , 1237.97, 1582.75, 2494.32])How to reproduce
download the output example, and run:
>>> from arc.parser import parse_frequencies
>>> parse_frequencies("output.txt", software="Molpro")In the Downloads directory. The output should be:
array([2127. , 456.65, 691.4 , 1237.97, 1582.75, 2494.32])While a correct output is:
array([-2127. , 456.65, 691.4 , 1237.97, 1582.75, 2494.32])Additional context
Output example