However, computational chemistry involves the usage of computer programs and additional mathematical skills in order to accurately model various chemical problems.
Kimiawan komputasi kebanyakan “sekadar” menggunakan program komputer dan metodologi yang ada dan menerapkannya untuk permasalahan kimia tertentu.
In theoretical chemistry, chemists, physicists, and mathematicians develop algorithms and computer programs to predict atomic and molecular properties and reaction paths for chemical reactions.
Dalam kimia teori, kimiawan dan fisikawan secara bersama mengembangkan algoritma dan program komputer untuk memungkinkan peramalan sifat-sifat atom dan molekul, dan/atau lintasan reaksi untuk reaksi kimia, serta simulasi sistem makroskopis.
Methods that do not include any empirical or semi-empirical parameters in their equations – being derived directly from theory, with no inclusion of experimental data – are called ab initio methods.
Metode kimia-kuantum yang tidak mencakup parameter empiris dan semi-empiris dalam persamaannya disebut metode ab-initio.
In DFT, the total energy is expressed in terms of the total one-electron density rather than the wave function.
Dalam DFT, energi total dinyatakan dalam total energi-kerapatan elektron dan bukan dalam fungsi gelombang.
Some methods combine the density functional exchange functional with the Hartree–Fock exchange term and are termed hybrid functional methods.
Beberapa metode menggabungkan fungsi pertukaran fungsional rapatan dengan istilah pertukaran Hartree-Fock dan disebut sebagai metode fungsional hibrid.
Semi-empirical quantum chemistry methods are based on the Hartree–Fock method formalism, but make many approximations and obtain some parameters from empirical data.
Metode kimia kuantum semi-empiris didasarkan pada formalisme metode Hartree–Fock, namun membuat banyak perkiraan dan mendapatkan beberapa parameter dari data empiris.
They were very important in computational chemistry from the 60s to the 90s, especially for treating large molecules where the full Hartree–Fock method without the approximations were too costly.
Metode ini sangat penting dalam kimia komputasi dari tahun 60-an hingga 90-an, terutama untuk menangani molekul besar di mana metode Hartree-Fock tidak efektif digunakan karena menimbulkan biaya yang mahal.
The use of empirical parameters appears to allow some inclusion of correlation effects into the methods.
Penggunaan parameter empiris muncul untuk memungkinkan dimasukkannya beberapa efek korelasi ke dalam metode ini.
For π-electron systems, this was the Hückel method proposed by Erich Hückel, and for all valence electron systems, the extended Hückel method proposed by Roald Hoffmann.
Untuk sistem dengan elektron-π, dapat menggunakan metode Hückel yang diusulkan oleh Erich Hückel, sementara untuk seluruh sistem dengan elektron valensi, digunakan metode perpanjangan Hückel yang diusulkan oleh Roald Hoffmann.
Molecules consist of nuclei and electrons, so the methods of quantum mechanics apply.
Molekul terdiri atas inti dan elektron, sehingga diperlukan metode mekanika kuantum.
Computational chemists often attempt to solve the non-relativistic Schrödinger equation, with relativistic corrections added, although some progress has been made in solving the fully relativistic Dirac equation.
Kimiawan komputasi sering berusaha memecahkan persamaan Schrödinger non-relativistik, dengan penambahan koreksi relativistik, walaupun beberapa perkembangan telah dilakukan untuk memecahkan persamaan Schrödinger yang sepenuhnya relativistik.
In principle, it is possible to solve the Schrödinger equation in either its time-dependent or time-independent form, as appropriate for the problem in hand; in practice, this is not possible except for very small systems.
Pada prinsipnya persamaan Schrödinger mungkin diselesaikan, baik dalam bentuk bergantung-waktu atau tak-bergantung-waktu, disesuaikan dengan masalah yang dikaji, tetapi pada praktiknya tidak mungkin kecuali untuk sistem yang amat kecil.
Therefore, a great number of approximate methods strive to achieve the best trade-off between accuracy and computational cost.
Karena itu, sejumlah besar metode hampiran dikembangkan untuk mencapai kompromi terbaik antara ketepatan perhitungan dan biaya komputasi.
Some include many methods covering a wide range, while others concentrate on a very specific range or even on one method.
Beberapa termasuk banyak metode yang mencakup berbagai, sementara yang lain berkonsentrasi pada rentang yang sangat spesifik atau bahkan pada satu metode.
Annual Reports in Computational Chemistry Computational and Theoretical Chemistry Computational and Theoretical Polymer Science Computers & Chemical Engineering Journal of Chemical Information and Modeling Journal of Chemical Software Journal of Chemical Theory and Computation Journal of Cheminformatics Journal of Computational Chemistry Journal of Computer Aided Chemistry Journal of Computer Chemistry Japan Journal of Computer-aided Molecular Design Journal of Theoretical and Computational Chemistry Molecular Informatics Theoretical Chemistry Accounts NIST Computational Chemistry Comparison and Benchmark DataBase – Contains a database of thousands of computational and experimental results for hundreds of systems American Chemical Society Division of Computers in Chemistry – American Chemical Society Computers in Chemistry Division, resources for grants, awards, contacts and meetings.
Reviews in Computational Chemistry Journal of Computational Chemistry Journal of Chemical Information and Modeling Journal of Computer-aided Molecular Design Journal of Chemical Information and Modeling Journal of Chemical Theory and Computation Computational and Theoretical Polymer Science Computational and Theoretical Chemistry Journal of Theoretical and Computational Chemistry Journal of Cheminformatics Journal of Computer Chemistry Japan Annual Reports in Computational Chemistry Computers & Chemical Engineering Journal of Chemical Software Molecular Informatics Journal of Computer Aided Chemistry Theoretical Chemistry AccountsPranala luar