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IntceptionIntception : Automatic generation of code for the evaluation of molecular integrals in quantum chemistry
http://www.intception.net/
Intception : Automatic generation of code for the evaluation of molecular integrals in quantum chemistry
http://www.intception.net/
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Intception | intception.net Reviews
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Intception : Automatic generation of code for the evaluation of molecular integrals in quantum chemistry
Software | Fred Manby Research Group
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Fred Manby Research Group. Quantum chemistry and electronic structure theory. How to join us. New vacancy in the group. We have just been awarded over 0.5m in a Software Infrastructure grant from EPSRC. For a project on Beyond Classical Molecular Dynamics: Developing DL POLY. Led by my colleague in Bristol, Prof Neil Allan. This means we will be looking to recruit a talented postdoc in the near future, and informal inquiries either to me. This entry was posted in Group news. March 1, 2017. We have perfor...
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Fred Manby Research Group. Quantum chemistry and electronic structure theory. How to join us. Casper is working on using quantum Drude oscillators to make polarisable embedding theories for modelling excited states in complex systems. He is funded by the Danish Research Council. Takashi is working on implementation of embedded mean-field theory (and related things) in our new entos software package. He is funded by EPSRC EP/M013111/1. Tim is funded through the TMCS. Currently Jenna Ram and Joey Salmon ar...
Fred Manby Research Group | Quantum chemistry and electronic structure theory | Page 2
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Fred Manby Research Group. Quantum chemistry and electronic structure theory. How to join us. Welcome to the TMCS students! We’re excited to be welcoming around half of our current TMCS. Cohort of students to the CCC. In Bristol on Monday, and the other half the following week. The first batch of students will be with us for the week, talking science with academics and group members, and trying to decide what they’re going to work on for their PhD project. This entry was posted in Group news. The researc...
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Intception
Automatic generation of code for the evaluation of molecular integrals in quantum chemistry. Intception is a software package, written in Python (version 3), which automatically generates source code for the calculation of molecular integrals over Gaussian functions using recurrence relations. The primary aim of Intception is to accelerate the software implementation of new integral types required in quantum chemical calculations. The software has very few prerequisites. You simply need Python 3. Intcept...
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