Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
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June 2017 |
Perturbation theory of relativistic corrections: 2. Analysis and classification of known and other possible methods
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March 1990 |
Nitramine propellant ignition and combustion research
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January 1991 |
Toward spectroscopic accuracy for open-shell systems: Molecular structure and hyperfine coupling constants of H2CN, H2CP, NH2, and PH2 as test cases
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November 2010 |
The role of accurate quantum mechanical computations in the assignment of vibrational spectra for unstable free radicals: H2CN and F2CN as test cases
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January 2009 |
Electronic structure and vertical excitation spectrum of methylene amidogen CH2N
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February 1983 |
In pursuit of the ab initio limit for conformational energy prototypes
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June 1998 |
The adiabatic correction to molecular potential surfaces in the SCF approximation
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January 1984 |
Higher excitations in coupled-cluster theory
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August 2001 |
Experimental and Theoretical Study of the Electronic Spectrum of the Methylene Amidogen Radical (H 2 CN): Verification of the 2 A 1 ← 2 B 2 Assignment
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June 2006 |
Structure, spectroscopy and kinetics of the methylene amidogen (H2CN) radical
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June 1989 |
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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January 1989 |
Quantum electrodynamical corrections to the fine structure of helium
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January 1974 |
The use of systematic sequences of wave functions for estimating the complete basis set, full configuration interaction limit in water
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May 1993 |
An efficient internally contracted multiconfiguration–reference configuration interaction method
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November 1988 |
Anatomy of relativistic energy corrections in light molecular systems
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November 2001 |
Excited state dynamics of H2CN radicals
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November 1999 |
The Flash Photolysis of Oximes
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March 1970 |
Approximate treatment of higher excitations in coupled-cluster theory
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December 2005 |
The Photolysis of Acyclic Azines and the Electronic Spectra of RFormulaRFormulaCNFormula Radicals
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March 1970 |
Photodissociation of formaldoxime and its methylated homologs: search for methylamidogen radical fluorescence
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August 1989 |
The microwave spectrum of the CH2N radical in the X̃ 2B2 ground electronic state
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March 1992 |
Electron spin resonance study of the photolysis of formmaldazine
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January 1971 |
Coupled-cluster methods including noniterative corrections for quadruple excitations
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August 2005 |
Revision of the Douglas-Kroll transformation
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June 1989 |
Spectroscopic and Kinetic Investigation of Methylene Amidogen by Cavity Ring-Down Spectroscopy
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April 2003 |
The diagonal correction to the Born–Oppenheimer approximation: Its effect on the singlet–triplet splitting of CH 2 and other molecular effects
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April 1986 |
Perturbation theory of relativistic corrections: 1. The non-relativistic limit of the Dirac equation and a direct perturbation expansion
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March 1989 |
ESR Detection of the Cyanogen and Methylene Imino Free Radicals
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April 1962 |
Molecular orbital studies of hyperfine coupling constants in the H2CN and H(HO)CN radicals
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June 1991 |
Perturbative corrections to account for triple excitations in closed and open shell coupled cluster theories
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September 1994 |
Carbon-13 hyperfine constants of methyleneamidogen, hydroxymethyleneamidogen and aminooxomethyl radicals
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June 1988 |
Application of systematic sequences of wave functions to the water dimer
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April 1992 |
Simple recipe for implementing computation of first-order relativistic corrections to electron correlation energies in framework of direct perturbation theory
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January 1997 |
Structure and properties of H2CN, H2CC−, H2BO and H2CO+
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October 1980 |
Electronic Absorption Spectra of Methanal Azine and the Methyleniminyl Free Radical
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March 1968 |
The heat of formation of NCO
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September 1993 |
Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon
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September 1995 |
Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree–Fock case
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October 2008 |
Detection of a new interstellar molecule, H2CN
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May 1994 |
Chemical Reactions in Energetic Materials
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October 1992 |
Reinterpreting the infrared spectrum of H + HCN: Methylene amidogen radical and its coproducts
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January 2018 |
Vibrational and electronic spectra of the hydrogen atom + hydrogen cyanide reaction products trapped in solid argon
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December 1987 |
Measurement of the photoionization spectra and ionization thresholds of the methyleneamidogen and methyleneamidogen-d2 radicals
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October 1991 |
The structure and photochemistry of formaldazine
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January 1965 |
Electron-spin-resonance studies of HMX pyrolysis products
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January 1979 |
Basis-set convergence of correlated calculations on water
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June 1997 |
Theoretical studies of the reactions of HCN with atomic hydrogen
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March 1985 |
Theoretical investigation of ground and excited states of the methylene amidogene radical (H2CN)
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April 2004 |
The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
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January 1975 |
Formation of nitrogenated organic aerosols in the Titan upper atmosphere
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July 2010 |
Coupled-cluster characterization of the ground and excited states of the CH2N and CH2P radicals
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February 2001 |
An efficient linear-scaling CCSD(T) method based on local natural orbitals
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September 2013 |
Structures and electronic states of the H2Bo and H2CN radicals
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September 1981 |
Toward subchemical accuracy in computational thermochemistry: Focal point analysis of the heat of formation of NCO and [H,N,C,O] isomers
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June 2004 |
Ab initio configuration interaction calculations of the hyperfine structure in small radicals
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February 1984 |