Im trying to find the total energy, wavefunction, and electron density of CO2 at different CO bond lengths however i do not know how because the GPAW calculations always tries to relax the structure to a bond length that minimizes the total energy. Is it possible to do such calculation without GPAW changing the bond lengths?
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- 1$\begingroup$ Take a look here: it is a tutorial to calculate with experimental data. $\endgroup$anon– anon2025-02-24 17:51:34 +00:00Commented Feb 24 at 17:51
- 1$\begingroup$ +1 and welcome to our new community! Thank you for contributing your question here and we hope to see much more of you in the future!!! Why do you need to use GPAW for this? GPAW is used more for solid-state systems like graphene, rather than for studying small-molecule chemistry such as the energy and electron density of CO2. This calculation would ideally be done in OpenMolcas, MRCC, CFOUR, PySCF, Dalton, Psi4, etc. $\endgroup$Nike Dattani– Nike Dattani2025-02-24 19:52:16 +00:00Commented Feb 24 at 19:52
- $\begingroup$ Hello guys! thank you for the comment I really appreciate that you guys are trying to help me. I believe this gpaw.readthedocs.io/tutorialsexercises/H2/… still finds the ground state energy of both H and H2 molecule to find the atomization energy. Im looking for a way to only find the energy,wf, electron density of an arbitrary configuration that is not the ground state( i choose the bond length or bond angles). $\endgroup$Adan Paulo Hernandez– Adan Paulo Hernandez2025-02-25 14:35:26 +00:00Commented Feb 25 at 14:35
- $\begingroup$ Also the reason that i am doing this is because im ceating Physics Informed Neural Network where I include the kohn-sham equation of the CO2 molecule in the physics loss part to try and predict the electron density of the CO2 molecule. THe inputs will be grid values. just adding this if you guys are curious $\endgroup$Adan Paulo Hernandez– Adan Paulo Hernandez2025-02-25 14:37:32 +00:00Commented Feb 25 at 14:37
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