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Hello,
The maximum force on any atom of each conformer is, on average, 0.03139 Hartree/Bohr, which is about 70-fold larger than Gaussian's convergence criterion at 0.00045 Hartree/Bohr. This was ca…
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Recolección de datos desde sensores, database y dispositivos públicos real time para elaborar un programa y una propuesta integral de ciudad inteligente que servirá a la ciudad para atraer turismo de …
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Since quite a while I noticed strange behavior of CASSCF optimization. Without obvious reasons energy jumps up by ~0.1 Hartree, orbital gradient grows at the subsequent iteration. Sometimes it gets c…
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Originally, MoleKing was meant to create input files of the principal QM programs easily. We need to program such a class finally.
This class needs to create a base and complex input for G16 and Psi4…
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Error:
![image](https://github.com/frzyc/genshin-optimizer/assets/50205184/ae1cd690-8186-41d5-8ee3-c292b88ae681)
Team:
![image](https://github.com/frzyc/genshin-optimizer/assets/50205184/8df1fd…
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AMD GPUs are seeing increased adoption. ROCm has nice compatibility layers with PyTorch, too. Plus, ROCm-SMI (apparently) has all the energy-related management APIs we need -- measuring power and ener…
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### Features of the Smart Building Management System
- [ ] User Management: Registration, Login, Role-based Access Control.
- [ ] Real-time data Monitoring: Temperature, Humidity, Light Levels, Oc…
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Integrate the Bash scripts used for communicating with GROMACS. Ideally, no Bash scripts should exist, and the user should provide a PDB file, a TOP file, and MDP files for energy evaluation and energ…
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I am trying to use goodVibes for gaussian optimization outputs with single point energy corrections, but am experiencing bug when specifying the --spc argument. For example, if I am using the optimiza…
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Hi! I try to parse Q-Chem output files to get Total energy, enthalpy and entropy. For enthalpy and entropy after I multiply parsed values by *627.50947414 (or *627.50947414/298.15) I get exactly the s…