Prasanta Bandyopadhyay

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Questions related from Prasanta Bandyopadhyay

How to do CCSD calculation with localized molecular orbitals in PySCF?

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 3,249 0 View

From which programs an user can obtain the 2-particle density matrix from a ccsd(t) calculation?

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 2,543 0 View

How to calculate CCSD polarizabolity tensor in Turbomole?

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 2,531 0 View

How can electrostatic energy becomes positve while the total energy is negative in LMOEDA?

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 7,577 9 View

What are the softwares to plot electrostatic potential estrema?

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 308 8 View

Would anyone share how to make Perovskite (ABO3 type structure) primitive cell and super unit cell with Gaussview or avogadro?

Computational Chemistry, Gaussian, Solid State Chemistry

10 September 2016 3,494 2 View