| 1 |
Benchmarking Second Order Methods for the Calculation of Vertical Electronic Excitation Energies: Valence and Rydberg States in Polycyclic Aromatic Hydrocarbons
Falden HH, Falster-Hansen KR, Bak KL, Rettrup S, Sauer SPA
Journal of Physical Chemistry A, 113(43), 11995, 2009 |
| 2 |
Accuracy of spectroscopic constants of diatomic molecules from ab initio calculations
Pawlowski F, Halkier A, Jorgensen P, Bak KL, Helgaker T, Klopper W
Journal of Chemical Physics, 118(6), 2539, 2003 |
| 3 |
Molecular equilibrium structures from experimental rotational constants and calculated vibration-rotation interaction constants
Pawlowski F, Jorgensen P, Olsen J, Hegelund F, Helgaker T, Gauss J, Bak KL, Stanton JF
Journal of Chemical Physics, 116(15), 6482, 2002 |
| 4 |
Ab initio calculations on 2-imidazolyl-2-thiazolyl azo compounds - an investigation of potential near-infrared absorbing structures
Astrand PO, Bak KL, Sauer SPA
Chemical Physics Letters, 343(1-2), 171, 2001 |
| 5 |
The accurate determination of molecular equilibrium structures
Bak KL, Gauss J, Jorgensen P, Olsen J, Helgaker T, Stanton JF
Journal of Chemical Physics, 114(15), 6548, 2001 |
| 6 |
Coupled-cluster singles, doubles and triples (CCSDT) calculations of atomization energies
Bak KL, Jorgensen P, Olsen J, Helgaker T, Gauss J
Chemical Physics Letters, 317(1-2), 116, 2000 |
| 7 |
The accuracy of molecular dipole moments in standard electronic structure calculations
Bak KL, Gauss J, Helgaker T, Jorgensen P, Olsen J
Chemical Physics Letters, 319(5-6), 563, 2000 |
| 8 |
Five-membered rings as diazo components in optical data storage devices: an ab initio investigation of the lowest singlet excitation energies
Astrand PO, Sommer-Larsen P, Hvilsted S, Ramanujam PS, Bak KL, Sauer SPA
Chemical Physics Letters, 325(1-3), 115, 2000 |
| 9 |
Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene
Bak KL, Koch H, Oddershede J, Christiansen O, Sauer SPA
Journal of Chemical Physics, 112(9), 4173, 2000 |
| 10 |
Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations
Bak KL, Jorgensen P, Olsen J, Helgaker T, Klopper W
Journal of Chemical Physics, 112(21), 9229, 2000 |
