Spartan
License
Developer(s)	Wavefunction, Inc.^[1] & Q-Chem
Initial release	1991; 28 years ago
Stable release	Spartan'18 v.1.4.0 / 2019; 0 years ago
Written in	C, C++, Fortran, Qt
Operating system	Windows, Mac OS X, Linux
Platform	x86-64
Available in	English
Type	Molecular modelling, computational chemistry
Website	www.wavefun.com

Chemistry Software For High School
Chemistry Dictionary software, free download For Pc

Periodic Table is a free Chemistry app for Windows 8 which when launched, shows you an interface of the entire periodic table displaying the list of elements.On a quick glance, you will be able to see only the list of elements, but there is more than meets the eye to this app. Chemistry software is a free chemical drawing software offered by ACD/Labs especially for personal, home as well as educational use. This software is ideal to help you create outstanding and even typical chemical drawings representing properties exhibited by various chemical compounds and elements. BrianQC speeds up Q-Chem by calculating time consuming steps on your GPU. BrianQC is a new quantum chemistry software which fully exploits the computational power of GPU's. Its innovative compiler technique will speed up your simulations by making your Q-Chem software run on GPU’s. CHEMIX School Chemistry Software Download. CHEMIX School - general chemistry software for Win.95 or higher 32&64 bit.

Spartan is a molecular modelling and computational chemistry application from Wavefunction.^[2] It contains code for molecular mechanics, semi-empirical methods, ab initio models,^[3]density functional models,^[4]post-Hartree–Fock models,^[5] and thermochemical recipes including G3(MP2)^[6] and T1.^[7]

Chemistry software, free download - Chemistry, Chemistry, Physical Chemistry, and many more programs. Rdc for mac download. Best Video Software for Windows Stay Private and Protected with the Best Firefox Security.

Primary functions are to supply information about structures, relative stabilities and other properties of isolated molecules. Molecular mechanics calculations on complex molecules are common in the chemical community. Quantum chemical calculations, including Hartree–Fock method molecular orbital calculations, but especially calculations that include electronic correlation, are more time consuming in comparison.

Inspiron 6000 lan driver for mac. Quantum chemical calculations are also called upon to furnish information about mechanisms and product distributions of chemical reactions, either directly by calculations on transition states, or based on Hammond's postulate,^[8] by modeling the steric and electronic demands of the reactants. Quantitative calculations, leading directly to information about the geometries of transition states, and about reaction mechanisms in general, are increasingly common, while qualitative models are still needed for systems that are too large to be subjected to more rigorous treatments. Quantum chemical calculations can supply information to complement existing experimental data or replace it altogether, for example, atomic charges for quantitative structure-activity relationship (QSAR)^[9] analyses, and intermolecular potentials for molecular mechanics and molecular dynamics calculations.

Xmr-stak-cpu download. Spartan applies computational chemistry methods (theoretical models) to many standard tasks that provide calculated data applicable to the determination of molecular shape conformation, structure (equilibrium and transition state geometry), NMR, IR, Raman, and UV-visible spectra, molecular (and atomic) properties, reactivity, and selectivity.

7Major release history

Computational abilities[edit]

This software provides the molecular mechanics, Merck Molecular Force Field (MMFF),^[10] (for validation test suite), MMFF with extensions, and SYBYL,^[11]force fields calculation, Semi-empirical calculations, MNDO/MNDO(D),^[12]Austin Model 1 (AM1),^[13]PM3,^[14]^[15]^[16]^[17]Recife Model 1 (RM1)^[18] PM6.^[19]

Chemistry Software For High School

Hartree–Fock, self-consistent field (SCF) methods, available with implicit solvent (SM8).^[20]
- Restricted, unrestricted, and restricted open-shell Hartree–Fock
Density functional theory (DFT) methods, available with implicit solvent (SM8).^[20]
- Standard functionals: BP,^[21]^[22] BLYP,^[21]^[23] B3LYP,^[21]^[23]^[24] EDF1,^[25] EDF2,^[26] M06,^[27] ωB97X-D^[28]

The calculated T1^[7] heat of formation (y axis) relative to the experimental heat of formation (x axis) for a set of >1800 diverse organic molecules from the NIST thermochemical database^[29] with mean absolute and RMS errors of 8.5 and 11.5 kJ/mol, respectively.

- Exchange functionals: HF, Slater-Dirac,^[30] Becke88,^[21] Gill96,^[31] GG99,^[32] B(EDF1), PW91^[33]
- Correlation functionals: VWN,^[34] LYP,^[23] PW91,^[35] P86,^[36] PZ81,^[37] PBE.^[38]
- Combination or hybrid functionals: B3PW91,^[39] B3LYP,^[24] B3LYP5, EDF1,^[25] EDF2,^[26] BMK^[40]
  - Truhlar group^[41] functionals: M05,^[42] M05-2X,^[42] M06,^[27] M06-L ^[43] M06-2X,^[27] M06-HF^[44]
  - Head-Gordon group functionals:^[45] ωB97,^[46] ωB97X,^[46] ωB97X-D^[28]
Coupled cluster methods.
- CCSD,^[47] CCSD(T),^[48] CCSD(2),^[49] OD,^[50] OD(T), OD(2),^[51] QCCD,^[52] VOD,^[53] VOD(2),^[53] VQCCD^[53]
Møller–Plesset methods.
- MP2,^[54]^[55] MP3,^[56]^[57] MP4,^[58] RI-MP2^[59]^[60]^[61]
Excited state methods.
- Time-dependent density functional theory (TDDFT)^[62]^[63]
- Configuration interaction: CIS,^[64] CIS(D),^[65]QCIS(D),^[66]quadratic configuration interaction (QCISD(T)),^[66] RI-CIS(D)^[67]
Quantum chemistry composite methods, thermochemical recipes.
- T1,^[7] G2,^[68] G3,^[69] G3(MP2)^[6]

Tasks performed[edit]

Available computational models provide molecular, thermodynamic, QSAR, atomic, graphical, and spectral properties. A calculation dialogue provides access to the following computational tasks:

Energy^[70] - For a given geometry, provides energy and associated properties of a molecule or system. If quantum chemical models are employed, the wave function is calculated.
Equilibrium molecular geometry^[71] - Locates the nearest local minimum and provides energy and associated properties.
Transition state geometry^[71] - Locates the nearest first-order saddle point (a maximum in a single dimension and minima in all others) and provides energy and associated properties.
Equilibrium conformer^[71] - Locates lowest-energy conformation. Often performed before calculating structure

Chemistry Software For Pc