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Copy file name to clipboardexpand all lines: Project#02/README.md
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@@ -14,21 +14,21 @@ for the remainder of this project is the water molecule, optimized at the SCF/DZ
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The primary input data for the harmonic vibrational calculation is the Hessian matrix,
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which consists of second derivatives of the energy with respect to atomic positions.
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<imgsrc="./figures/hessian.png"height="60">
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<imgsrc="./figures/hessian.png"height="50">
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The Hessian matrix (in units of E<sub>h</sub>/a<sub>0</sub><sup>2</sup>) can be downloaded [here](./input/h2o_hessian.txt) for the H<sub>2</sub>O test case.
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The first integer in the file is the number of atoms (which you should compare to the corresponding value from the geometry file as a test of consistency),
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while the remaining values have the following format:
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