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Journal of Computational Chemistry, ISSN 0192-8651, 09/2019, Volume 40, Issue 25, pp. 2216 - 2226
We present our implementation autoCAS for fully automated multiconfigurational calculations, which we also make available free of charge on our webpages. The... 
quantum chemical calculations | CASSCF | ab initio calculations | CONFIGURATION-INTERACTION | STATE PERTURBATION-THEORY | AB-INITIO CALCULATIONS | CHEMISTRY, MULTIDISCIPLINARY | QUANTUM INFORMATION | MATRIX RENORMALIZATION-GROUP | TRANSITION-METAL | MOLECULAR ELECTRONIC WAVEFUNCTIONS | ATOMS | ACTIVE SPACE | SPACE SCF METHOD
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2019, Volume 15, Issue 3, pp. 1593 - 1604
Journal Article
PHYSICAL REVIEW A, ISSN 1050-2947, 12/2013, Volume 88, Issue 6
We have extended the convergent close-couplingmethod to investigate electron scattering from the vibrationally excited molecular hydrogen ion H-2(+), within... 
CROSS-SECTIONS | IMPACT DISSOCIATION | MOLECULE-ION | SET SCF MOS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CLOSE-COUPLING METHOD | OPTICS | IONIZATION | COLLISIONS
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 09/2017, Volume 1116, pp. 73 - 85
Journal Article
CHEMPHYSCHEM, ISSN 1439-4235, 09/2017, Volume 18, Issue 17, pp. 2409 - 2417
Molecular systems in which two simple -electron species, acetylene and ethylene, are linked by a cation located between them are analyzed in this study. In... 
ENERGY | ACETYLENE COMPLEXES | APPROXIMATION | TRANSITION-STATE METHOD | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | noncovalent interactions | hydrogen bonds | 2ND-ORDER PERTURBATION-THEORY | gold | DENSITY | lithium | ab initio calculations | BASIS-SETS | INTERMOLECULAR INTERACTIONS | SPACE SCF METHOD
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 6/2015, Volume 134, Issue 6, pp. 1 - 13
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 03/2010, Volume 132, Issue 12, pp. 124102 - 124102-7
A state-specific vibrational multiconfiguration self-consistent field (VMCSCF) approach based on a multimode expansion of the potential energy surface is... 
METHYLENEIMINE | PLESSET PERTURBATION-THEORY | ALGORITHM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | potential energy surfaces | WAVE-FUNCTIONS | vibrational states | HARMONIC FORCE-FIELD | MC-SCF | RESOLUTION INFRARED-SPECTRUM | CH2NH | BASIS-SETS | SCF calculations | FLUOROFORM
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 08/2012, Volume 137, Issue 6, p. 064112
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 10/2016, Volume 116, Issue 19, pp. 1397 - 1403
We introduced an efficient initial guess method, namely the grid‐cutting, which is specialized for grid‐based density functional theory (DFT) calculations. It... 
initial guess | density functional theory | grid method | EIGENVALUE PROBLEMS | APPROXIMATION | SEQUENCES | EXTENDED HUCKEL | ALGORITHM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CONVERGENCE ACCELERATION | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | ORBITALS | SCF CALCULATIONS | EIGENSOLVERS | ELECTRONIC-STRUCTURE | Density functionals | Specific gravity | Analysis
Journal Article
Journal of Quantitative Spectroscopy and Radiative Transfer, ISSN 0022-4073, 10/2016, Volume 182, pp. 87 - 93
In this work, we derive X-ray production cross-sections from electron-impact ionization cross-sections for Ne, Ar, Kr, Xe, Rn, and Uuo, calculated in the... 
Electron-impact ionization | X-ray production | Cross-sections | Dirac–Fock calculations | COLLISION-THEORY | ATOMIC SCREENING CONSTANTS | IONS | Dirac-Fock calculations | RADIATION | HYDROGEN | SINGLE IONIZATION | FLUORESCENCE | SPECTROSCOPY | SCF FUNCTIONS | TARGETS | OPTICS | Ionization | Analysis | Force and energy
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 03/2001, Volume 123, Issue 11, pp. 2597 - 2606
We present a quantum chemical ab initio study which demonstrates a new combined experimental and theoretical approach, whereby a comparison of calculated and... 
SCF METHOD | HEXA-PERI-HEXABENZOCORONENES | MAGNETIC-SUSCEPTIBILITIES | AB-INITIO | LOCALIZED QUANTITIES | PULSE SEQUENCES | WORKSTATION COMPUTERS | PI-PI PACKING | LARGE MOLECULES | CHEMISTRY, MULTIDISCIPLINARY | ELECTRONIC-STRUCTURE | Magnetic Resonance Spectroscopy | Dimerization | Quantum Theory | Usage | Research | Magnetic resonance imaging | Quantum chemistry
Journal Article