From owner-chemistry@ccl.net Tue Dec 5 03:58:00 2023 From: "Grigoriy Zhurko reg_zhurko::chemcraftprog.com" To: CCL Subject: CCL: Calculation of Gibbs energies of molecules with small frequencies Message-Id: <-55046-231205034242-3577-xt2b6gGambsU7Ol4u7hnwQ**server.ccl.net> X-Original-From: Grigoriy Zhurko Content-Type: multipart/mixed; boundary="----------1241B32090130E4E9" Date: Tue, 5 Dec 2023 11:42:21 +0300 MIME-Version: 1.0 Sent to CCL by: Grigoriy Zhurko [reg_zhurko\a/chemcraftprog.com] ------------1241B32090130E4E9 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit > Sent to CCL by: "Philipp Pracht" [pp555|,|cam.ac.uk] > Dear Grigoriy, > To answer the part about qRRHO in ORCA and msRRHO: > They are the same thing. They refer to an interpolation of the vibrational entropy of the harmonic oscillator with the entropy of a free rotor and was first presented in > Grimme, S. (2012), Chem.Eur.J., 18, 9955-9964. https://doi.org/10.1002/chem.201200497 If I understand correctly, when I type in Orca 5.0.3 %freq CutOffFreq 100 end This means that the msRRHO approach is used described in your paper P.Pracht , S. Grimme Calculation of absolute molecular entropies and heat capacities made simple, Chem. Sci., 2021, 12, 6551-6568, DOI: 10.1039/D1SC00621E And the tau value described in your paper was set to 100 (in your paper you wrote "A typical value used by us since years in standard thermochemical studies is tau = 50 cm-1"). I have attached the formula from your paper which uses this tau. Am I correct? Grigoriy Zhurko. ------------1241B32090130E4E9 Content-Type: image/png; name="form_msrrho_prakht.png" Content-transfer-encoding: base64 Content-Disposition: attachment; filename="form_msrrho_prakht.png" iVBORw0KGgoAAAANSUhEUgAAATIAAABvCAIAAADgw9sPAAAAAXNSR0IArs4c6QAAAARnQU1B AACxjwv8YQUAAAAJcEhZcwAADsMAAA7DAcdvqGQAABXySURBVHhe7Z1/TBtXnsDnz/vDuhW6 /eMsFQkJIaETEqoQf4BQBX+QTYQWUHIcSxJZEDUyURqRHwok3QJR1yRKnG4PlF0nbX0JPpp1 rviSrcviELtpTIXT4mvNgUUciFk7wSkYJ/gMwmDzuHnjsWNgZjy2x+Ox8z5/Zaaumfn6feb9 mPfeF9tCIBACA2mJQAgOpCUCITiQlgiE4EBaIhCCA2mJQAgOpCUCITiQlgiE4EBaIhCCA2mJ QAgOpCUzfpep/6PG2trDLdLWs7IvBr74UDG6Asj/mBkI6hayIJ58gLRkAKxa+qpF+xXWFeJo efL64Zw6lT2TShFvt7BifzzljvG1WRBPnkBaMrBmUzZgolaNK0CecN09o5gMkgcZAW+34NRI e83hP0JDFsSTJ5CWDGz6TJdKsZzSjmFXgHikrzmsc8STPmPg7RbYaJkF8eQJpCUjYHlKebQA ExU035rypf+xDnzOCTMdP9vcfvJz0fB0C2y0FFw8BQvSMhasStKKTXdbrQlx775lgSifNCe/ 6VcNDqqVd0zuNbfpjlI9OKjq/8ZGVBqBBYv2WnvzBzKV0U71t4DbMkR+4W6GzS4qLXH4kIGd 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