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Questions related from Prasanta Bandyopadhyay
Hello everyone, One can obtain the canonical HF orbitals and localize them by Pipek, Ruedenberg or Boys method to obtain Localized Molecular Orbitals (LMO). One can perform CCSD calculations with...
08 December 2023 3,344 0 View
I have been using PySCF to obtain the two-particle density matrix from a ccsd(t) calculation. However, the calculation is not so memory efficient. But, one can obtain, store ,and manipulate the...
24 October 2023 2,632 0 View
To calculate the CCSD polarizability second order response properties are needed to be invoked in the define > cc > list-models(CCSD) is selected. However, under the $response, there is no...
26 August 2021 2,603 0 View
I my study of intermolecular non-covalent complexes, I have used LMO-EDA by GAMESS codes to find the seperate contributions of energy terms. In a strange finding, I observed that although total...
24 November 2019 7,766 9 View
Running NCIplot with Iodine atom poses problem. I shows the following error. I am using Ubuntu Bionic Beaver. For sake of confirmation, I ran different calculations of other molecular systems,...
15 March 2019 5,652 2 View
I have problem to create sigma and pi hole surfaces and create the extrema of esp. what are the relavent softwares that may help?
27 December 2018 363 8 View
Computational Chemistry, Gaussian, Solid State Chemistry
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