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Tyberius ♦
Tyberius ♦
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I want to calculate the Hessian matrix for molecular configurations that are not at the minimum of the Potential Energy Surface, using cp2k. But it seems that the cp2k requires the configuration to be geometrically optimized. In the Vibrational Analysis section of the cp2k manual, it says "The analysis assumes a stationary state (minimum or TS), i.e. tight geometry optimization (MAX_FORCE) is needed as well."

The analysis assumes a stationary state (minimum or TS), i.e. tight geometry optimization (MAX_FORCE) is needed as well.

What would happen if I just use cp2k to calculate Hessian for the not-geometrically-optimized configurations? Will it givesgive the correct answer?

I want to calculate the Hessian matrix for molecular configurations that are not at the minimum of the Potential Energy Surface, using cp2k. But it seems that the cp2k requires the configuration to be geometrically optimized. In the Vibrational Analysis section of the cp2k manual, it says "The analysis assumes a stationary state (minimum or TS), i.e. tight geometry optimization (MAX_FORCE) is needed as well." What would happen if I just use cp2k to calculate Hessian for the not-geometrically-optimized configurations? Will it gives the correct answer?

I want to calculate the Hessian matrix for molecular configurations that are not at the minimum of the Potential Energy Surface, using cp2k. But it seems that cp2k requires the configuration to be geometrically optimized. In the Vibrational Analysis section of the cp2k manual, it says

The analysis assumes a stationary state (minimum or TS), i.e. tight geometry optimization (MAX_FORCE) is needed as well.

What would happen if I just use cp2k to calculate Hessian for the not-geometrically-optimized configurations? Will it give the correct answer?

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andy90
andy90
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Calculate Hessian for configurations that are not at the minimum of the Potential Energy Surface

I want to calculate the Hessian matrix for molecular configurations that are not at the minimum of the Potential Energy Surface, using cp2k. But it seems that the cp2k requires the configuration to be geometrically optimized. In the Vibrational Analysis section of the cp2k manual, it says "The analysis assumes a stationary state (minimum or TS), i.e. tight geometry optimization (MAX_FORCE) is needed as well." What would happen if I just use cp2k to calculate Hessian for the not-geometrically-optimized configurations? Will it gives the correct answer?