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WIREs Comput Mol Sci
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Psi4: an open‐source ab initio electronic structure program

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The Psi4 program is a new approach to modern quantum chemistry, encompassing Hartree–Fock and density‐functional theory to configuration interaction and coupled cluster. The program is written entirely in C++ and relies on a new infrastructure that has been designed to permit high‐efficiency computations of both standard and emerging electronic structure methods on conventional and high‐performance parallel computer architectures. Psi4 offers flexible user input built on the Python scripting language that enables both new and experienced users to make full use of the program's capabilities, and even to implement new functionality with moderate effort. To maximize its impact and usefulness, Psi4 is available through an open‐source license to the entire scientific community. © 2011 John Wiley & Sons, Ltd.

Figure 1.

C60@Buckycatcher complex showing the host–guest interaction between buckyball and the recently synthesized buckycatcher. The complex contains 148 atoms and 6164 basis functions using the aug‐cc‐pVTZ basis and required approximately 170 h to compute the DF‐HF energy with 8 threads on dual quad‐core 2.83 GHz Intel Xeon processors.

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Figure 2.

Proflavine@DNA complex showing proflavine intercalating between two GC steps and neighboring AT step. The complex contains 220 atoms and 2845 basis functions at the aug‐cc‐pVDZ′ basis and required approximately 2.5 days for SAPT0 with 8 threads on quad‐core 2.66 GHz Intel Xeon processors.

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Figure 3.

A sample Psi4 input file, showing a simple cc‐pVDZ Hartree–Fock energy computation for water.

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Figure 4.

A sample Psi4 input file, which computes an SCF/cc‐pVDZ potential energy surface and provides a tabular summary of the results.

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Figure 5.

A sample Psi4 input file, which applies the SAPT0 method to the ‘small’ subset of the S22 test set using the aug‐cc‐pVTZ basis set.

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