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Nitramine propellant ignition and combustion research
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January 1991 |
Representing Global Reactive Potential Energy Surfaces Using Gaussian Processes
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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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Molpro: a general-purpose quantum chemistry program package: Molpro
- Werner, Hans-Joachim; Knowles, Peter J.; Knizia, Gerald
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Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2
https://doi.org/10.1002/wcms.82
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July 2011 |
The Vibration-Rotation Energies of Molecules
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April 1951 |
HCN formation on Jupiter: The coupled photochemistry of ammonia and acetylene
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June 1983 |
Fourier transform infrared spectrum of CH2NH: The ν1 band
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July 1985 |
In pursuit of the ab initio limit for conformational energy prototypes
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June 1998 |
Examining the ground and first excited states of methyl peroxy radical with high-level coupled-cluster theory
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July 2015 |
Relativistic Internally Contracted Multireference Electron Correlation Methods
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September 2015 |
Spectroscopic effects of conical intersections of molecular potential energy surfaces
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July 1981 |
Accurate vibrational spectra and magnetic properties of organic free radicals: The case of H2CN
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June 2005 |
Infrared band intensities of formaldehyde and formaldehyde‐ d 2
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The adiabatic correction to molecular potential surfaces in the SCF approximation
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January 1984 |
Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications
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December 2011 |
The Raman Spectrum of Ethylene
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August 1956 |
A systematic study of molecular vibrational anharmonicity and vibration—rotation interaction by self-consistent-field higher-derivative methods. Asymmetric top molecules
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July 1988 |
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 |
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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January 1989 |
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 |
The spectroscopy of molecular reaction intermediates trapped in the solid rare gases
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January 2002 |
Excited state dynamics of H2CN radicals
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November 1999 |
Theoretical Investigation of the Structure and Vibrational Spectrum of the Electronic Ground State X̃( 1 A‘) of HSiCl
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May 2002 |
Approximate treatment of higher excitations in coupled-cluster theory
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December 2005 |
A CASSCF and CASPT2 Study on the Excited States of s-trans -Formaldazine
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September 2008 |
Parallelization Strategy for Large-Scale Vibronic Coupling Calculations
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October 2014 |
Benchmark calculations for molecules in the gas phase: State-of-the-art coupled-cluster computations
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March 2010 |
The microwave spectrum of the CH2N radical in the X̃ 2B2 ground electronic state
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March 1992 |
Photodissociation of formaldoxime and its methylated homologs: search for methylamidogen radical fluorescence
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August 1989 |
Electron spin resonance study of the photolysis of formmaldazine
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January 1971 |
High resolution infrared spectrum of methyleneimine, CH 2 NH,in the 3 μm region
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September 1985 |
Coupled-cluster methods including noniterative corrections for quadruple excitations
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August 2005 |
The infrared spectrum of methylenimine
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June 1975 |
Configuration interaction calculations on the nitrogen molecule
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January 1974 |
Neutral rare-gas containing charge-transfer molecules in solid matrices. III. HXeCN, HXeNC, and HKrCN in Kr and Xe
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July 1998 |
Spectroscopic and Kinetic Investigation of Methylene Amidogen by Cavity Ring-Down Spectroscopy
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April 2003 |
Predissociation of the Schumann-Runge bands of O2
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May 1975 |
Spin-restricted open-shell coupled-cluster theory
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December 1997 |
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 |
Analysis of CH 2 a ̃ 1 A 1 (1,0,0) and (0,0,1) Coriolis‐coupled states, a ̃ 1 A 1 – X ̃ 3 B 1 spin–orbit coupling, and the equilibrium structure of CH 2 a ̃ 1 A 1 state
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December 1989 |
ESR Detection of the Cyanogen and Methylene Imino Free Radicals
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April 1962 |
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 |
New theoretical evidence for the nonlinearity of the triplet ground state of methylene
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August 1970 |
Electronic Absorption Spectra of Methanal Azine and the Methyleniminyl Free Radical
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The heat of formation of NCO
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Methylene: A Paradigm for Computational Quantum Chemistry
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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 |
Cyanovinyl radical: an illustration of the poor performance of unrestricted perturbation theory and density functional theory procedures in calculating radical stabilization energies
- Parkinson, Christopher J.; Mayer, Paul M.; Radom, Leo
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Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 102, Issue 1-6
https://doi.org/10.1007/s002140050477
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June 1999 |
The puckering inversion barrier and vibrational spectrum of cyclopentene. A scaled quantum mechanical force field algorithm
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August 1992 |
Pyrolysis of amines: Infrared spectrum of methyleneimine
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May 1984 |
Detection of a new interstellar molecule, H2CN
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May 1994 |
Chemical Reactions in Energetic Materials
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October 1992 |
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 |
A remarkable large effect of spin contamination on calculated vibrational frequencies
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June 1990 |
The infrared spectrum of thioformaldehyde
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Electron-spin-resonance studies of HMX pyrolysis products
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Infrared overtone spectroscopy and unimolecular decay dynamics of peroxynitrous acid
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Basis-set convergence of correlated calculations on water
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Perturbative treatment of triple excitations in internally contracted multireference coupled cluster theory
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May 2012 |
Theoretical investigation of ground and excited states of the methylene amidogene radical (H2CN)
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April 2004 |
Theoretical studies of the reactions of HCN with atomic hydrogen
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March 1985 |
Dissociation Energy and Ionization Potential of Molecular Hydrogen
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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 |
Photoelectron spectroscopy of CH 2 N −
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March 1991 |
An efficient linear-scaling CCSD(T) method based on local natural orbitals
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September 2013 |
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 |
Examining the ground and first excited states of methyl peroxy radical with high-level coupled-cluster theory
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text
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January 2015 |
Examining the ground and first excited states of methyl peroxy radical with high-level coupled-cluster theory
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text
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January 2015 |
Examining the ground and first excited states of methyl peroxy radical with high-level coupled-cluster theory
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text
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January 2015 |
Relativistic Internally Contracted Multireference Electron Correlation Methods
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January 2015 |