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30. EXTHUC: Extended Hückel Theory Calculations
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64. EXTHUC: Extended Hückel Theory Calculations
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70. HÜCKEL: Diagonalization
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71. SCFCIO: Closed-Shell SCF-LCAO-MO
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72. SE18: Numerical Solution of Two-Dimensional Schrödinger Equation
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76. POPLE PI: Pople Pi-Electron Program
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77. SCFOPEN: Open-Shell SCF-LCAO-MO
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81. HMO-II: Hückel Molecular Orbital Theory
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110. OMEGAMO: Hückel Calculations in Which the Input Matrix Is Modified by Charge Densities and Bond Lengths
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124. UHFOCK: Unrestricted Hartree-Fock Program
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132. HÜCKEL: Hückel Diagonalization (Revised)
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143. LCAO-MO-SCF-CI: Program for Aromatic Systems
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167. PEP: Pi-Electron Program
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184. POLAHUC: Pi Polarizabilities of Non-Saturated Organic Molecules
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200. DEWARPI: SCF-LCAO-MO Calculations by Dewar's Pi- Electron Method
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246. MIEHM: Energy Weighted, Maximum Overlap Method
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278. SPUHF: Brickstock-Pople UHF Calculation with Harriman Spin Projection Treatment
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314. SCFMO: PPP-SCF Calculation with CI
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325. MCA: A General Program for Molecular Crystals Analysis
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340. PSI/77: A Program to Plot Valence Shell and STO- 3G Wavefunctions or Electron Densities in Two and Three Spatial Dimensions
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344. FORTICON8: Extended Hückel Calculations on Molecules Containing Fifty or Fewer Atoms Bearing s, s and p, and s, p and d Electrons
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358. Extended Hückel Calculation
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380. Extended Hückel Calculation (CDC Version)
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385. Interactive Hückel MO Program
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387. REX: Relativistically Parameterized Extended Hückel Program
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420. BTERM
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443. VESCF: Variable Electronegativity Self-Consistent Field
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468. QATREX: Relativistically Parameterized Extended Hückel Program Employing Quaternionic Algebra
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469. FORTICON8: Extended Hückel Calculations on Molecules Containing Fifty or Fewer Atoms Bearing s, s and p and s, p and d Electrons (CDC Version)
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479. POLYBOX: Simulation of Molecular Problems by Particles in One-Dimensional Arrays of Boxes, with Exact, Variational and Hückel Options
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517. FORTICON8: Extended Hückel Calculations of Molecules Containing Fifty or Fewer Atoms Bearing s, s and p and s, p and d electrons (VAX Version)
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545. FORTICON8: Extended Hückel Calculations (IBM 3090 Version)
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565. BOXTRAN: Solutions of the One-Dimensional Schrödinger Equation
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571. Extended Hückel Molecular, Crystal and Properties Package
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108. VIB: Numerical Solution of the One-Dimensional Radial Equation
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166. TDHF: Time-Dependent Hartree-Fock Calculations in the Pariser-Parr-Pople Model
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227. Atomic Partial Charges Using Del Re's Theory
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269. THERMO: Standard-State Thermodynamic Functions of Polyatomic Molecules from Spectroscopic Constants
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284. MOPLOT: A Computer Program for the Study of Electron Distribution
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286. ECEPP: Empirical Conformational Energy Program for Peptides
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310. MOPLOT: IBM Version
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313. MOMAP: A Subroutine for Producing Contour Maps of MO Amplitudes
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334. CONFI: FORTRAN IV Program for Non-Quantum Mechanical Computation of Approximate Minimum Energy Geometry, Geometry Optimization, and for Obtaining Geometries Subjected to External Constraints
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36l. UNICEPP: United Atom Conformational Energy Program for Peptides
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393. HAM/3: Molecular Orbital Calculations by the HAM/3 Method
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396. ELPO: Electrostatic Isopotential Maps and Interaction Energies from Localized Orbital Contributions
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397. RING: Closing a Cyclic Structure Exactly
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417. ENERFT: Energy Fitting Program
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454. ECEPP: Empirical Conformational Energy Program for Peptides
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465. XASW: Atomic X-a and Molecular Multiple Scattering X-a Electronic Structure Calculations (Version 2.0)
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546. PCILO3: Perturbative Configuration Interaction (Version 3) (IBM 3090 Version)
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558. ECEPP/2: Empirical Conformational Energy Program for Peptides (IBM 3090 Version)
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593. QCFF/PI-CFFTH: QCFF/PI Including Extension for the Computation of S°(T), CO(p,°)(T), [H°(T)-H°(0)]/T and [G°(T)-G°(0)]/T
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599. ANNEAL: A Simulated Annealing Program to Study Polypeptide Conformations
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