NON-EMPIRICAL PSEUDO-POTENTIALS FOR MOLECULAR CALCULATIONS .3. APPLICATIONS TO TRANSITION-METAL COMPOUNDS

[1] ELECTRONIC-STRUCTURE OF TRANSITION-METALS .1. QUANTUM DEFECTS AND MODEL POTENTIAL [J]. PHYSICAL REVIEW B, 1973, 8 (08): : 3542 - 3554

[2] THEORETICAL STUDIES OF OXIDIZED AND REDUCED STATES OF A MODEL FOR ACTIVE-SITE OF RUBREDOXIN [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (10) : 3505 - 3507

[3] VALENCE BAND AND ZN 3D-ENERGY LEVELS IN ME2ZN FROM PHOTOELECTRON-SPECTRA AND PSEUDOPOTENTIAL ABINITIO CALCULATIONS - ELECTRIC-FIELD GRADIENTS IN GAS-PHASE ZN COMPOUNDS [J]. CHEMICAL PHYSICS LETTERS, 1977, 50 (02) : 233 - 238

[4] NON-EMPIRICAL PSEUDOPOTENTIALS FOR MOLECULAR CALCULATIONS .1. PSIBMOL ALGORITHM AND TEST CALCULATIONS [J]. MOLECULAR PHYSICS, 1977, 33 (01) : 159 - 180

[5] BARTHELAT JC, 1977, THESIS U P SABATIER

[6] ACCURACY AND LIMITATIONS OF PSEUDOPOTENTIAL METHOD [J]. THEORETICA CHIMICA ACTA, 1974, 34 (04): : 263 - 275

[7] ACCURACY AND LIMITATIONS OF PSEUDOPOTENTIAL METHOD .2. 1ST-ROW MOLECULES [J]. THEORETICA CHIMICA ACTA, 1977, 44 (01): : 61 - 76

[8] Clementi E., 1974, Atomic Data and Nuclear Data Tables, V14, P177, DOI 10.1016/S0092-640X(74)80016-1

[9] AB-INITIO MOLECULAR-ORBITAL CALCULATIONS OF TRANSITION-METAL COMPLEXES .3. GROUND-STATES OF PERMANGANATE, CHROMATE AND VANADATE IONS AS STUDIED BY EXTENDED BASIS SCF-MO CALCULATIONS AND X-RAY SPECTROSCOPY [J]. MOLECULAR PHYSICS, 1972, 24 (03) : 497 - +

[10] IONIZATION POTENTIALS OF FERROCENE AND KOOPMANS THEOREM - AB-INITIO LCAO-MO-SCF CALCULATION [J]. THEORETICA CHIMICA ACTA, 1972, 27 (04): : 281 - &

[1] ELECTRONIC-STRUCTURE OF TRANSITION-METALS .1. QUANTUM DEFECTS AND MODEL POTENTIAL [J]. PHYSICAL REVIEW B, 1973, 8 (08): : 3542 - 3554

[2] THEORETICAL STUDIES OF OXIDIZED AND REDUCED STATES OF A MODEL FOR ACTIVE-SITE OF RUBREDOXIN [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (10) : 3505 - 3507

[3] VALENCE BAND AND ZN 3D-ENERGY LEVELS IN ME2ZN FROM PHOTOELECTRON-SPECTRA AND PSEUDOPOTENTIAL ABINITIO CALCULATIONS - ELECTRIC-FIELD GRADIENTS IN GAS-PHASE ZN COMPOUNDS [J]. CHEMICAL PHYSICS LETTERS, 1977, 50 (02) : 233 - 238

[4] NON-EMPIRICAL PSEUDOPOTENTIALS FOR MOLECULAR CALCULATIONS .1. PSIBMOL ALGORITHM AND TEST CALCULATIONS [J]. MOLECULAR PHYSICS, 1977, 33 (01) : 159 - 180

[5] BARTHELAT JC, 1977, THESIS U P SABATIER

[6] ACCURACY AND LIMITATIONS OF PSEUDOPOTENTIAL METHOD [J]. THEORETICA CHIMICA ACTA, 1974, 34 (04): : 263 - 275

[7] ACCURACY AND LIMITATIONS OF PSEUDOPOTENTIAL METHOD .2. 1ST-ROW MOLECULES [J]. THEORETICA CHIMICA ACTA, 1977, 44 (01): : 61 - 76

[8] Clementi E., 1974, Atomic Data and Nuclear Data Tables, V14, P177, DOI 10.1016/S0092-640X(74)80016-1

[9] AB-INITIO MOLECULAR-ORBITAL CALCULATIONS OF TRANSITION-METAL COMPLEXES .3. GROUND-STATES OF PERMANGANATE, CHROMATE AND VANADATE IONS AS STUDIED BY EXTENDED BASIS SCF-MO CALCULATIONS AND X-RAY SPECTROSCOPY [J]. MOLECULAR PHYSICS, 1972, 24 (03) : 497 - +

[10] IONIZATION POTENTIALS OF FERROCENE AND KOOPMANS THEOREM - AB-INITIO LCAO-MO-SCF CALCULATION [J]. THEORETICA CHIMICA ACTA, 1972, 27 (04): : 281 - &