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Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 08/2017, Volume 19, Issue 33, pp. 22282 - 22301
... chemical bonds Suvonil Sinha Ray, a Anirban Ghosh, a Anindita Shit, b Rajat K. Chaudhuri c and Sudip Chattopadhyay * a The present investigation reports... 
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 01/2017, Volume 146, Issue 1, p. 011102
Highly accurate electronic structure calculations are often needed to supplement scant experimental data. We report the ground 3D3 and some selected low lying... 
CHEMISTRY, PHYSICAL | STATES | SPECTROSCOPY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 8/2017, Volume 19, Issue 33, pp. 22282 - 2231
Journal Article
Chemical Physics, ISSN 0301-0104, 01/2020, Volume 529, p. 110555
[Display omitted] •IVO-SSMRPT is used to treat the geometrical and structural isomerization pathway.•The method is effective to treat the states with varying... 
Multireference perturbation theory | Improved virtual orbitals | Barrier height | Isomerisation energy | State specific method | MULTIREFERENCE PERTURBATION-THEORY | TRIPLET-STATES | BREAKING | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SHIFTS | COUPLED-CLUSTER | SINGLET | PHOSPHINOPHOSPHINIDENE | CHEMISTRY | GENERATION | ELECTRONIC-STRUCTURE
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 07/2016, Volume 120, Issue 29, pp. 5897 - 5916
Recently a state-specific multireference perturbation theory (SSMRPT) with an improved virtual orbitals complete active space configuration interaction... 
WAVE-FUNCTIONS | P-BENZYNE | SELF-CONSISTENT-FIELD | GROUND-STATE | COUPLED-CLUSTER METHOD | SINGLET-TRIPLET GAPS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | M-BENZYNE | CHEMISTRY, PHYSICAL | ACTIVE-SPACE | VIRTUAL ORBITALS | BOND-BREAKING | Usage | Pyridine | Perturbation (Mathematics) | Molecular dynamics | Chemical properties | Structure | Carbenes | Electric properties
Journal Article
Molecular Physics: Special issue in honour of Debashis Mukherjee, ISSN 0026-8976, 11/2017, Volume 115, Issue 21-22, pp. 2789 - 2806
To obtain even qualitatively correct results of potential energy surfaces (PESs) of the ground and two lowest-lying excited singlet states of C 2 is a... 
ground-excited energy surfaces | improved virtual orbitals | Multireference perturbation theory | spectroscopic constants | state-specific method | Potential energy | Energy of dissociation | Correlation analysis | Surface energy
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 05/2016, Volume 6, Issue 3, pp. 266 - 291
The state‐specific multireference perturbation theory (SSMRPT), which provides one state at a time may now gradually become a new useful ab initio tool for... 
Perturbation theory | Orbitals | Transformation | Methodology | Theory | Size | Parameterization | Covalent bonds | Electron states | Molecules | Electronic structure | Theories | Computer applications | Chemical bonds | Scaling | Mathematical models | Methods
Journal Article