Welcome to the Computational Chemistry World — a dedicated platform designed to support students and researchers in the field of computational chemistry. This website serves as a comprehensive resource for learning, troubleshooting, and enhancing your skills in computational chemistry and scientific programming. Whether you are new to the field or an experienced one, you'll find step-by-step tutorials that cover essential concepts, popular software packages, and advanced techniques used in quantum chemistry and materials modelling. The site also offers a growing collection of custom scripts and automation tools in Python, Bash, and other languages to streamline your workflows. One of my key goals is to simplify the often complex world of computational chemistry by providing clear solutions to common errors and technical issues encountered during simulations and data analysis. My content is grounded in real research experience, with a strong focus on accuracy, clarity, and accessibility. I hope this platform becomes a valuable companion in your computational chemistry journey.
This is the place to learn some basics about computational chemistry.
To learn about different computational chemistry software like Gaussian, GaussView, ORCA, ChemCraft, etc. click below.
To learn about PhD and Computational Chemistry Scholarships, click below.
Explore my collection of free, ready-to-use Python and Bash scripts designed to make life easier for computational chemists, quantum chemists, and materials scientists. From geometry convergence extractors for Gaussian and ORCA to Boltzmann-averaged NMR calculators, these tools automate repetitive tasks, streamline data analysis, and boost research productivity. Visit my Scripts Hub to download and start using them in your daily life.
Below is the first video of the course. Click to play. You may find all the other videos on the channel Wisdom Center.
Dr. Muhammad Ali Hashmi is a Research Fellow at the School of Chemical and Physical Sciences, Victoria University of Wellington, New Zealand. His academic background spans both Computational Chemistry and Natural Product Chemistry. He earned his first PhD in Natural Product Chemistry from COMSATS University Islamabad, Abbottabad Campus, in October 2016 — a milestone that marked the beginning of his academic journey. Driven by a strong interest in theoretical and computational approaches, he pursued a second PhD in Computational Chemistry at Victoria University of Wellington, completing it in May 2018. Following his doctoral studies, Dr. Hashmi joined the University of Management and Technology, Lahore, Pakistan, as an Assistant Professor under the Higher Education Commission’s Interim Placement of Fresh PhDs (IPFP) program in October 2018. He then transitioned to the University of Education, Lahore, in March 2019, where he continued his academic contributions as an Assistant Professor under the Tenure Track System (TTS). In June 2024, he returned to Victoria University of Wellington to begin a Postdoctoral Fellowship, where he is currently engaged in cutting-edge research in computational chemistry.
This is a website by Dr Hashmi about the basics of computational chemistry, different software tools, problems and their solutions, and much more.
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