Cover Image

RISMiCal: A software package to perform fast RISM/3D-RISM calculations

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Maruyama, Yutaka, Yoshida, Nori
Format:	Preprint
Published:	2024
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

RISMiCal: A software package to perform fastRISM/3D‐RISMcalculations
by: Yutaka Maruyama, et al.
Published: (2024)

Solv-eze: Automated Placement of Explicit Water Molecules Using 3D-RISM
by: Carvalho, Felipe Silva, et al.
Published: (2026)

Solvent distribution effects on quantum chemical calculations with quantum computers
by: Yoshida, Yuichiro, et al.
Published: (2022)

Dual-LAO for calculating fast and robust relative binding free energies of simple and complex transformations
by: Ansari, Narjes, et al.
Published: (2025)

DIALECT, a software package for exciton spectra and dynamics in large molecular assemblies from weak to strong light-matter coupling regimes
by: Einsele, Richard, et al.
Published: (2025)

DeepH-pack: A general-purpose neural network package for deep-learning electronic structure calculations
by: Li, Yang, et al.
Published: (2026)

Replica RISM molecular solvation theory for electric double layer in nanoporous materials
by: Kovalenko, A.
Published: (2025)

Predicting electronic screening for fast Koopmans spectral functional calculations
by: Schubert, Yannick, et al.
Published: (2024)

MLQD: A package for machine learning-based quantum dissipative dynamics
by: Ullah, Arif, et al.
Published: (2023)

VTX: Real-time high-performance molecular structure and dynamics visualization software
by: Maria, Maxime, et al.
Published: (2025)

WaveMixings.jl: a Julia package for performing on-the-fly time-resolved nonlinear electronic spectra from quasi-classical trajectories
by: Vasquez, Luis, et al.
Published: (2025)

QMeCha: quantum Monte Carlo package for fermions in embedding environments
by: Barborini, Matteo, et al.
Published: (2025)

SHarmonic: A fast and accurate implementation of spherical harmonics for electronic-structure calculations
by: Andrade, Xavier, et al.
Published: (2025)

The effect of finite mass in cavity QED calculations
by: Nair, Ankita, et al.
Published: (2025)

mrfmsim: A modular, extendable, and readable simulation package for magnetic resonance force microscopy experiments
by: Sun, Peter, et al.
Published: (2026)

Accurate and Fast Geometry Optimization with Time Estimation and Method Switching
by: Imamura, Satoshi, et al.
Published: (2024)

Automatic Algorithm Switching for Accurate Quantum Chemical Calculations
by: Imamura, Satoshi, et al.
Published: (2024)

MOLPIPx: an end-to-end differentiable package for permutationally invariant polynomials in Python and Rust
by: Drehwald, Manuel S., et al.
Published: (2024)

Compact Gaussian basis sets for stochastic DFT calculations
by: Fabian, Marcel David, et al.
Published: (2025)

Kinetic rates calculation via non-equilibrium dynamics
by: Stegani, Bruno, et al.
Published: (2025)

Electric field gradient in accurate quantum chemical calculations
by: Derevianko, Andrei, et al.
Published: (2026)

Fast calculation of retarded potentials in multi-domain TDDFT
by: Shapira, Matan, et al.
Published: (2023)

Sinc basis set for molecular orbitals calculation of cavity in 1D
by: Yan, Xueyuan
Published: (2025)

Converging TDDFT calculations in 5 iterations with minimal auxiliary preconditioning
by: Zhou, Zehao, et al.
Published: (2024)

Stochastically accelerated perturbative triples correction in coupled cluster calculations
by: Damour, Yann, et al.
Published: (2024)

Ab initio calculations of molecular double Auger decay rates
by: Kolorenč, Přemysl
Published: (2024)

Exploitation of complex Abelian point groups in quantum-chemical calculations
by: Kitsaras, Marios-Petros, et al.
Published: (2026)

Generating coupled cluster code for modern distributed memory tensor software
by: Brandejs, Jan, et al.
Published: (2024)

Comparison between PBE-D3, B3LYP, B3LYP-D3 and MP2 Methods for quantum mechanical calculations of polarizability and IR-NMR spectra in C24 isomers, including a novel isomer with D2d symmetry
by: Alhanzal, Futtaim, et al.
Published: (2025)

Formal O(N3) scaling GW calculations by block tensor decomposition for large molecule systems
by: Zhang, Yueyang, et al.
Published: (2025)

On the performance of HRPA(D) for NMR spin-spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds
by: Jessen, Louise Møller, et al.
Published: (2023)

Cholesky decomposition in spin-free Dirac-Coulomb coupled-cluster calculations
by: Uhlířová, Tereza, et al.
Published: (2024)

Accelerating inverse Kohn-Sham calculations using reduced density matrices
by: Kanungo, Bikash, et al.
Published: (2024)

The CP-PAW code package for first-principles calculations from a user's perspective
by: Blöchl, Peter E., et al.
Published: (2026)

An improved guess for the variational calculation of charge-transfer excitations in large systems
by: Bogo, Nicola, et al.
Published: (2025)

Ab initio extended Hubbard model of short polyenes for efficient quantum computing
by: Yoshida, Yuichiro, et al.
Published: (2024)

Coupled cluster method tailored by quantum selected configuration interaction
by: Erhart, Luca, et al.
Published: (2025)

A note on accurate pressure calculations of Coulomb systems with periodic boundary conditions
by: Li, Lei, et al.
Published: (2024)

Toward an affordable density-based measure for the quality of a coupled cluster calculation
by: Jones, Gregory H., et al.
Published: (2025)

Symmetry-based perturbation theory for electronic structure calculations
by: Nishimura, Hiromichi, et al.
Published: (2026)