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Update README.md
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README.md

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ConeZen can now work directly with QM.out files from SHARC-OpenMolcas, but it also supports manually prepared text files.
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- Source Quantum Chemistry File (`QM.out`):
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- This is the primary input for the new automated workflow.
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- ConeZen searches this file for the specific headers corresponding to the requested electronic states (e.g., m1 1 s1 3 ms1 0 for the S2 gradient) to extract gradient and NAC vectors.
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ConeZen expects simple text files for the gradients, nonadiabatic coupling (NAC) vectors, and geometry. The format is designed for easy generation from post-processing scripts and is directly compatible with output from programs like SHARC-OpenMolcas.
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- ConeZen searches this file for the specific headers corresponding to the requested electronic states (e.g., m1 1 s1 3 ms1 0 for the S2 gradient) to extract gradient and NAC vectors.
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- Gradient and NAC Files (```gradientA.out```, ```gradientB.out```, ```NAC.out```):
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- These files are generated automatically when using the extraction workflow or can be provided manually.

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