# | Title | Journal | Year | Citations |
---|
1 | The influence of polarization functions on molecular orbital hydrogenation energies | Theoretica Chimica Acta | 1973 | 14,096 |
2 | Energy-adjustedab initio pseudopotentials for the second and third row transition elements | Theoretica Chimica Acta | 1990 | 7,627 |
3 | Bonded-atom fragments for describing molecular charge densities | Theoretica Chimica Acta | 1977 | 5,561 |
4 | On the calculation of bonding energies by the Hartree Fock Slater method | Theoretica Chimica Acta | 1977 | 2,151 |
5 | An intermediate neglect of differential overlap technique for spectroscopy: Pyrrole and the azines | Theoretica Chimica Acta | 1973 | 1,946 |
6 | Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions | Theoretica Chimica Acta | 1990 | 1,877 |
7 | Individualized configuration selection in CI calculations with subsequent energy extrapolation | Theoretica Chimica Acta | 1974 | 1,480 |
8 | Energy-adjusted pseudopotentials for the rare earth elements | Theoretica Chimica Acta | 1989 | 1,111 |
9 | Some remarks on the Pariser-Parr-Pople method | Theoretica Chimica Acta | 1964 | 985 |
10 | Energy extrapolation in CI calculations | Theoretica Chimica Acta | 1975 | 959 |
11 | On the calculation of multiplet energies by the hartree-fock-slater method | Theoretica Chimica Acta | 1977 | 912 |
12 | A theoretical method to determine atomic pseudopotentials for electronic structure calculations of molecules and solids | Theoretica Chimica Acta | 1975 | 864 |
13 | An intermediate neglect of differential overlap theory for transition metal complexes: Fe, Co and Cu chlorides | Theoretica Chimica Acta | 1979 | 799 |
14 | Multiplicity of the ground state of large alternant organic molecules with conjugated bonds | Theoretica Chimica Acta | 1978 | 795 |
15 | A combination of quasirelativistic pseudopotential and ligand field calculations for lanthanoid compounds | Theoretica Chimica Acta | 1993 | 701 |
16 | Triplet states via intermediate neglect of differential overlap: Benzene, pyridine and the diazines | Theoretica Chimica Acta | 1976 | 650 |
17 | Approximate calculation of the correlation energy for the closed shells | Theoretica Chimica Acta | 1975 | 581 |
18 | Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties | Theoretica Chimica Acta | 1991 | 579 |
19 | r 12-Dependent terms in the wave function as closed sums of partial wave amplitudes for large l | Theoretica Chimica Acta | 1985 | 553 |
20 | Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions | Theoretica Chimica Acta | 1991 | 521 |
21 | Gaussian basis sets for the first and second row atoms | Theoretica Chimica Acta | 1970 | 504 |
22 | Internally contracted multiconfiguration-reference configuration interaction calculations for excited states | Theoretica Chimica Acta | 1992 | 504 |
23 | Orbital-invariant formulation and second-order gradient evaluation in M�ller-Plesset perturbation theory | Theoretica Chimica Acta | 1986 | 501 |
24 | Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions | Theoretica Chimica Acta | 1995 | 499 |
25 | Gaussian basis set for molecular wavefunctions containing second-row atoms | Theoretica Chimica Acta | 1968 | 475 |
26 | An efficient ab initio gradient program | Theoretica Chimica Acta | 1979 | 454 |
27 | Porphyrins | Theoretica Chimica Acta | 1966 | 449 |
28 | Porphyrins | Theoretica Chimica Acta | 1966 | 425 |
29 | Individualized configuration selection in CI calculations with subsequent energy extrapolation | Theoretica Chimica Acta | 1974 | 397 |
30 | Localized bond orbitals and the correlation problem | Theoretica Chimica Acta | 1969 | 391 |
31 | Polarization functions for first and second row atoms in Gaussian type MO-SCF calculations | Theoretica Chimica Acta | 1970 | 385 |
32 | The use of the CNDO method in spectroscopy | Theoretica Chimica Acta | 1972 | 372 |
33 | Valence orbital ionization potentials from atomic spectral data | Theoretica Chimica Acta | 1965 | 368 |
34 | Possible ?ferromagnetic states? of some hypothetical hydrocarbons | Theoretica Chimica Acta | 1968 | 362 |
35 | Location of saddle points and minimum energy paths by a constrained simplex optimization procedure | Theoretica Chimica Acta | 1979 | 337 |
36 | Localized bond orbitals and the correlation problem | Theoretica Chimica Acta | 1969 | 318 |
37 | Direct calculation of ionization potentials of closed-shell atoms and molecules | Theoretica Chimica Acta | 1973 | 312 |
38 | Theoretical investigations of molecules composed only of fluorine, oxygen and nitrogen: determination of the equilibrium structures of FOOF, (NO)2 and FNNF and the transition state structure for FNNF cis-trans isomerization | Theoretica Chimica Acta | 1989 | 309 |
39 | SCF-CI studies of correlation effects on hydrogen bonding and ion hydration | Theoretica Chimica Acta | 1975 | 306 |
40 | The MIDI! basis set for quantum mechanical calculations of molecular geometries and partial charges | Theoretica Chimica Acta | 1996 | 298 |
41 | Distribution of odd electrons in ground-state molecules | Theoretica Chimica Acta | 1978 | 292 |
42 | An overview of coupled cluster theory and its applications in physics | Theoretica Chimica Acta | 1991 | 289 |
43 | On the convergence of the M�ller-Plesset perturbation series | Theoretica Chimica Acta | 1985 | 283 |
44 | Population analysis based on occupation numbers of modified atomic orbitals (MAOs) | Theoretica Chimica Acta | 1976 | 282 |
45 | A test of the Hirshfeld definition of atomic charges and moments | Theoretica Chimica Acta | 1992 | 276 |
46 | Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions | Theoretica Chimica Acta | 1995 | 275 |
47 | Energy partitioning with the CNDO method | Theoretica Chimica Acta | 1970 | 270 |
48 | Porphyrins XXVIII. Extended H�ckel calculations on metal phthalocyanines and tetrazaporphins | Theoretica Chimica Acta | 1973 | 268 |
49 | SCFMO calculations of heteroatomic systems with the variable? approximation | Theoretica Chimica Acta | 1966 | 260 |
50 | Population analysis based on occupation numbers II. Relationship between shared electron numbers and bond energies and characterization of hypervalent contributions | Theoretica Chimica Acta | 1985 | 257 |