anharmonic calculation using vscf method

MRIDUSMITA BURAGOHAIN

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Dec 23, 2025, 3:46:13 AM12/23/25

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Dear molpro users,

How do we optimize/measure harmonic frequencies of a molecule (say, naphthalene) at the b3lyp/6-311g** level and then calculate its anharmonic frequencies using vscf? While I am able to do the first part, I am stuck in the anharmonic calculation.

Any suggestions will be much appreciated.

--

With Regards,
Mridusmita Buragohain

DST INSPIRE faculty, School of Physics,

University of Hyderabad

JSPS postdoctoral fellow,

Department of Astronomy, The University of Tokyo

PhD, Department of Physics, Tezpur University

mail id: mrid...@gmail.com, ms.mri...@gmail.com

contact no:= +91-9678998154 (India)

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MRIDUSMITA BURAGOHAIN

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Dec 30, 2025, 2:16:58 AM12/30/25

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Dear molpro users,

How do we optimize/measure harmonic frequencies of a molecule (say, naphthalene) at the b3lyp/6-311g** level and then calculate its anharmonic frequencies using vscf? While I am able to do the first part, I am stuck in the anharmonic calculation.

Please have my apology if my question sounds too naive. Any suggestions will be much appreciated.

MRIDUSMITA BURAGOHAIN

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Jan 5, 2026, 7:31:45 AM (12 days ago) Jan 5

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rauhut

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Jan 7, 2026, 5:25:06 AM (10 days ago) Jan 7

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Dear Mridusmita,

once you are interested in anharmonic frequency calculations, you may take the first example provided in Chapter 47 (XSURF) of the Molpro manual and simply adapt it to DFT.