Department of Chemistry: Recent submissions

Now showing items 421-440 of 1020

Extended coupled-cluster approach for magnetizabilities of small molecules

Manohar, Prashant Uday (Elsiever, 2004-04)

Extended coupled-cluster method has emerged as a compact method for study of energies and electric properties of molecules and extended systems. In this Letter, we present a linear response to the above method for study ...
Electronic Spectra and Ionization Potentials of Halogen Oxides Using the Fock Space Coupled-Cluster Method

Manohar, Prashant Uday (2005)

The ionization potentials and excitation energies of halogen monoxides and dihalogen oxides are studied using fully size-extensive Fock space version of multi-reference coupled-cluster theory. The low-lying excited states ...
Constrained variational response to Fock-space multi-reference coupled-cluster theory: Some pilot applications

Manohar, Prashant Uday (Elsiever, 2006-08)

Fock space (FS) multi-reference (MR) coupled-cluster (CC) has been established to be state-of-the-art method for energies of open-shell radicals, ionized, electron attached states and excited states. Due to the multi-root ...
Dipole moments and polarizabilities of some small radicals using constrained variational response to Fock-space multi-reference coupled-cluster theory

Manohar, Prashant Uday (Elsiever, 2007-04)

In this Letter, we present dipole moments and polarizabilities of some open-shell doublet radicals, obtained analytically using constrained variational response to Fock-space (FS) multi-reference (MR) coupled cluster (CC) ...
Analytical Dipole Moments and Dipole Polarizabilities of Oxygen Mono-Fluoride and Nitrogen Dioxide: A Constrained Variational Response to Fock-Space Multi-Reference Coupled-Cluster Method

Manohar, Prashant Uday (2007)

In this article, we present analytical dipole moments and dipole polarizabilities of oxygen mono°uoride and nitrogen dioxide using the recently developed constrained vari- ational approach in Fock-space multi-reference ...
Constrained Variational Response to Fock‐Space Multi‐Reference Coupled‐Cluster Theory: Formulation for Excited‐State Electronic Structure Calculations and Some Pilot Applications

Manohar, Prashant Uday (AIP, 2007-12-03)

Fock‐space (FS) multi‐reference (MR) coupled‐cluster (CC) method has emerged as compact tool to account for electronic structure of open‐shell systems and molecules in low‐lying excited states. Development of linear response ...
Infrared Spectrum of the Ag+–(Pyridine)2 Ionic Complex: Probing Interactions in Artificial Metal-Mediated Base Pairing

Chakraborty, Shamik (Wiley, 2011-03-25)

The isolated pyridine–Ag+–pyridine unit (PyAg+Py) is employed as a model system to characterize the recently observed Ag+-mediated base pairing in DNA oligonucleotides at the molecular level. The structure and infrared ...
A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions

Manohar, Prashant Uday (AIP, 2008-11-18)

A noniterative 𝑁7 triples correction for the equation-of-motion coupled-cluster method with single and double substitutions (CCSD) is presented. The correction is derived by second-order perturbation treatment of the ...
First- and second-order electrical properties computed at the FSMRCCSD level for excited states of closed-shell molecules using the constrained-variational approach

Manohar, Prashant Uday (AIP, 2009-06)

Fock space multireference coupled-cluster (FSMRCC) method emerged as an efficient tool to describe the electronic structure of nearly degenerate cases. Development of linear response has been one of the challenging problems ...
Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation, and examples

Manohar, Prashant Uday (AIP, 2009-09-18)

A noniterative N6 triples energy correction is presented for the equation-of-motion coupled-cluster method with single and double substitutions for ionized states (EOM-IP-CCSD). The correction, which is size intensive, is ...
Effect of a Heteroatom on Bonding Patterns and Triradical Stabilization Energies of 2,4,6-Tridehydropyridine versus 1,3,5-Tridehydrobenzene

Manohar, Prashant Uday (ACS, 2010-05-24)
Extended coupled cluster through nth perturbation order for molecular response properties: A comparative study

Manohar, Prashant Uday (Elsiever, 2013-05-16)

In this paper, we have presented and analyzed the extended coupled cluster (ECC) energy functional, truncated up to nth perturbation order in which expansion is limit to operators of the single and double excitations. The ...
New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations

Manohar, Prashant Uday (Wiley, 2013-07-10)

This article presents an open-source object-oriented C++ library of classes and routines to perform tensor algebra. The primary purpose of the library is to enable post-Hartree–Fock electronic structure methods; however, ...
Extended coupled cluster through nth perturbation order for molecular response properties: A comparative study

Manohar, Prashant Uday (Elsiever, 2013-05-16)

In this paper, we have presented and analyzed the extended coupled cluster (ECC) energy functional, truncated up to nth perturbation order in which expansion is limit to operators of the single and double excitations. The ...
Ground state of naphthyl cation: Singlet or triplet?

Manohar, Prashant Uday (AIP, 2014-03-21)

We present a benchmark theoretical investigation on the electronic structure and singlet-triplet(S-T) gap of 1- and 2-naphthyl cations using the CCSD(T) method. Our calculations reveal that the ground states of both the ...
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Manohar, Prashant Uday (Taylor & Francis, 2014-09-03)

A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density ...
Resolution of the Identity and Cholesky Representation of EOM-MP2 Approximation: Implementation, Accuracy and Efficiency

Manohar, Prashant Uday (IAS, 2017-10)

We present a Resolution of Identity and Cholesky Decomposition Based Implementation of EOMMP2 approximation. The RI and CD based EOM-MP2 shows significant speed-up and less storage requirement than the conventional canonical ...
Analytical dipole moments and dipole polarizabilities of doublet radicals using Cholesky representation of constrained variational linear response to Fock-space multi-reference coupled-cluster method with single and double substitutions

Manohar, Prashant Uday (Elsiever, 2019-09)

We present dipole moments and dipole polarizabilities of doublet radicals computed analytically using constrained variational approach (CVA) based Fock-space (FS) multi-reference (MR) coupled-cluster (CC) method with single ...
Revealing the biradicaloid nature inherited in the derivatives of thieno[3,4-c][1,2,5]thiadiazole: a computational study

Manohar, Prashant Uday (RSC, 2021)

Computational studies were performed on non-classical thieno[3,4-c][1,2,5] thiadiazole and its pi donor derivatives (TT dyes) so as to delineate the factors responsible for their near-infrared (NIR) absorption. For all ...
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Manohar, Prashant Uday (AIP, 2021-08-23)

This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange–correlation functionals, ...

Now showing items 421-440 of 1020

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