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r/comp_chem
r/comp_chem
1:41 AM
Computational Chemistry: CP2K Calculation Running Out of Memory
posted on March 24, 2023 by /u/SP3_Podcast

Hi Everyone! I'm working on a PhD in Comp Chem and I feel like I'm still a beginner when dealing all of the available programs and trying to troubleshoot errors as they arise. Right now the question I'm investigating involves a micelle of a particular material in water being adsorbed onto a polymer surface. I have packed the material into a micelle, packed the polymer surface, and s…

 
 
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9:15 AM
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Q: Computation of thermodynamic functions of molecules by molecular parameters

LinkeyI want to implement in my program Chemcraft the computation of entropy and Gibbs energy of molecules in approximation "rigid rotor - harmonic oscillator", by the molecular parameters (molecular geometry, vibrational frequencies) computed by QC packages like Gaussian (the main goal is cutting/incr...

thermodynamics quantum-chemistry entropy
 
 
10 hours later…
r/comp_chem
r/comp_chem
7:19 PM
Computational Chemistry: DFT Calcination Dynamics for Direct Air Capture
posted on March 24, 2023 by /u/Holiday-Complaint-68

r/comp_chem, ​ I'm attempting to perform DFT analysis on Calcite towards better understanding calcination dynamics. I keep getting a type error regarding the 3x3 array. Any feedback you can provide would be greatly appreciated. I'm using PySCF and Phonopy. Any feedback would be greatly appreciated. ​ import numpy as np from pyscf import gto, scf from phonopy import P…

 

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