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QCMP001. CNDO/INDO: Computational Package with Z- Matrix Program
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QCMP002. MNDO: Modified Neglect of Differential Overlap
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QCMP004. MM2: Molecular Mechanics II
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QCMP005. HAM/3: Molecular Orbital Calculations by the HAM/3 Method
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QCMP006. POLYATOM: Version II
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QCMP007. SCFMO: PPP-SCF Calculation with CI
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QCMP008. SPECTRA: Spectroscopic Constants of Diatomic Molecules
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QCMP010. MMIIPC: An Interactive Version of MM2 for Microcomputers
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QCMP011. FORTICON8: Extended HO(u,¼)ckel Calculations on Molecules Containing Fifty or Fewer Atoms Bearing s, s and p and s, p and d Electrons
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QCMP012. General Vibrational Analysis Programs Utilizing the Wilson GF Matrix Method for a General Unsymmetrized Molecule
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QCMP013. LAOCN3: Computer Simulation of Complex NMR Spectra
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QCMP014. DIPOLE: Dipole Moment Calculation
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QCMP015. Characteristic Polynomial Program
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QCMP016. MOLVIEW/CONVERT: Display of Space- Filling Models of Proteins
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QCMP017. MOPAC-PC: A Microcomputer Version of MOPAC (A General Molecular Orbital Package) (Version 4.0)
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QCMP018. NAMOD-PC: Molecule Drawing Library for the IBM-PC
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QCMP019. MOPAC: A General Molecular Orbital Package (IBM-PC Version) (Version 4.0)
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QCMP020. TGAP-PC: Estimation of Gas-Phase Thermokinetic Parameters
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QCMP021. Computational Utilities Package
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QCMP022. GEAR ITERATOR: Fitting Experimental Data with Gear Algorithm Integration of Chemical Kinetics Equations
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QCMP023. SIMFIT: Spreadsheet, Linear and Nonlinear Regression Analysis with Statistical Analysis
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QCMP024. MOPAC: A General Molecular Orbital Package (Version 4.0) (IBM-PC/âON:032 Version)
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QCMP025. 3JHHPC: Vicinal Coupling Constants for Microcomputers
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QCMP026. FFIELD: Force-Field Parameters
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QCMP027. FSEUNIT: Programs for Defining Standards for Formal Steric Enthalpy
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QCMP028. CNDO/INDO Computational Package with Z- Matrix Program
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QCMP029. CINDO/SHIFT/UV: Shielding Tensors and Electronic Transitions Including Excited Configurations
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QCMP030. MOPAC: For the Ryan-McFarland and IBM Compilers (Version 4.0)
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QCMP031. DRAW for the IBM PC, XT or AT
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QCMP032. MINP: MM2 Input Assist Program
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QCMP033. DRAW for the ÆON:032/PC Coprocessor Board
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QCMP034. CNDOIPC: Program for the Calculation of Electronic Spectra of Molecules
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QCMP035. BIGSTRN-3: General-Purpose Force Field Program (IBM-PC/DSI32 Version)
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QCMP036. OMEGA: A Program for Calculating Torsion Angles and Related Signs in Cyclic Compounds
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QCMP037. STEPT: Direct Search Optimization Solution of Least-Squares Fit linking the following object files
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QCMP038. NCRDWC: A Program to Determine Vibration Frequencies and Normal Modes of Vibration
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QCMP039. VSSPC: Molecular Electrostatic Potential Mapping Program
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QCMP040. FACTANAL: Target-Transformation Factor Analysis
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QCMP041. PLOTR: Directive-Driven Plot Program
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QCMP042. GIVENS: Vectorized Version of QCPE 62
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QCPM043. Ligand Field Calculations of Transition Metal Ions in Low Symmetry C3v Fields
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QCMP044. POAV3: Rehybridization and p-Orbital Overlap in Nonplanar Conjugated Organic Molecules:
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QCMP045. DECON: Resolution Enhancement of Spectra
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QCMP046. RING: Closing of Cyclic Structure Exactly
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QCMP047. DEWARPI: A Semiempirical Pi Molecular Orbital Program
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QCMP048. ABTEST and ABHEATS: Ab Initio Basis Set Testing Programs
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QCMP049. LAOCN-5: Analysis of Isotropic NMR Spectra of Spin- Systems
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QCMP050. BOLTZMAN: Boltzmann Distribution Program
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QCMP051. Display of Space-Filling Models of Proteins (includes programs MOLVIEW4, CONVERT2, QUIKDIS4 and CONV1/CAC)
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QCMP052. CONFI: Geometries of C-H Molecules
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QCMP053. MOLSV: Calculation of Molecular Volume and Surface Area
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QCMP054. PPP-MO (Pariser-Parr-Pople) MO Calculations
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QCMP055. C13: Carbon-13 NMR Identification Program
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QCMP056. VMASS: A Modification of POWPAT (QCPE 154)
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QCMP057. CNINDO/D: CNDO and INDO Molecular Orbital Program with Diorthogonalization for Closed-Shell Molecules
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QCMP058. FFMAIN: Force-Field Maintenance
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QCMP059. DNMR5: Iterative Nuclear Magnetic Resonance Program for Unsaturated Exchange-Broadened Bandshapes
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QCMP060. RIRO: Rigid Rotor MM2
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QCMP061. GAUSSIAN 70 (IBM-PC/AT Version)
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QCMP062. CNDUV99 Package: Computation of Electronic Transitions by the SCF-CNDO-CI Method Including Singly and Doubly Excited Configurations
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QCMP063. VGEOM: A Program to View Molecular Geometries
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QCMP064. CNDUPC: Computation of Electronic Spectra Using the SCF-CNDO-CI Method
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QCMP065. PPP-MO (Pariser-Parr-Pople) MO Calculations (PASCAL Version)
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QCMP066. PLTSTK: Program for Plotting Molecular Structures
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QCMP067. UMAT: General Vibrational Analysis Program
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QCMP068. ROK: Nonlinear Regression Optimization for Kinetics
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QCMP069. MSIMPC: An Interactive Discrete Chemical Mechanism Simulator
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QCMP070. EXTOIN: Program for Converting External Coordinates to Internal Coordinates
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QCMP071. H2ION: Highly Accurate Eigenparameters for H2+
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QCMP072. POLYATOM: System of Programs for Quantitative Theoretical Chemistry (Version 2.0)
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QCMP073. PICKUP: C13 Spectroscopic Properties Analysis
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QCMP074. SS: Program for the Identification of Steady-State Processes in Biological Systems
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QCMP075. pHENZY: Program to Conform the pH Dependence of the Michaelis Parameters of Nonallosteric Enzymes to Four Kinetic Schemes
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QCMP076. COORDANG: Coordinate Generation Program
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QCMP077. FLORYSWELL: Solution of Flory's Equation for the Equilibrium Swelling of a Network Polymer
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QCMP078. XASW: Atomic X-a and Molecular Multiple Scattering X-a Electronic Structure Calculations (Version 2)
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QCMP079. SCA: Systematic Conformational Analysis
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QCMP080. SSIO: Spreadsheet Input-Output Interface
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QCMP081. FINITE-PC: INDO Calculation of the Fermi Contribution to NMR Coupling Constants
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QCMP082. RRKM: General Program for Unimolecular Rate Constants
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QCMP083. AMPGAUSS: AMPAC to GAUSSIAN Interface Program
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QCMP084. PSD: A Program for Surface Design
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QCMP085. MOPAC: Protected Mode Version of Version 4.0 for IBM-PS/2
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QCMP086. XASW: Atomic X-a System (Version 2) (Protected Mode Version for PS/2)
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QCMP087. XVIEW: Protein Molecular Display Program
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QCMP088. ISOPROT: A Program for Conforming the Relaxation pH Profiles of Proteins to Nine Isomerization Schemes
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QCMP089. FACTJOB: Transformation of Abstract Factor Solution to Real One in the Presence of Linear Constraints
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QCMP090. MOPC: Molecular Orbital Plotting Program for the IBM-PC and Compatibles
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QCMP091. MNDOC: MNDO Calculations with Correlation Energy (PS/2-OS/2 Version)
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QCMP092. FORTICON8: Extended Hückel Calculations with s, p and d Orbitals (PS/2-OS/2 Version)
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QCMP093. STERIMOL: Verloop Parameters for QSAR
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QCMP094. MOLYROO: An Interactive Molecular Drawing Program
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QCMP095. CLB: Command Line Builder
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QCMP096. PARST88: Molecular Parameters from Crystal Analyses
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QCMP097. ROTENERA/ROTENERB: Molecular Potential Energy Calculations
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QCMP098. ASYROTOR: Asymmetric Rotor Energy Levels
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QCMP099. STOINTG: Integrals Over Slater Orbitals
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