Gaussian 16 Revision C.01 [new] Direct

%Chk : Specifies the checkpoint file to save molecular orbitals and Hessian matrices.

Gaussian 16 Revision C.01: Features, Performance, and Complete Guide

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Mick Philpott’s Blog (and similar computational chemistry blogs) Topic: Comparing Gaussian 16 C.01 to ORCA 5.0

Generate vibrational animations from frequency calculations. Summary of Importance gaussian 16 revision c.01

Revision C.01 brought significant improvements to electrostatic potential-derived charge calculations. The RESP (restrained electrostatic potential) constraint can now be included via Pop=(MK,Resp=N) , where N defines a weighting factor applied to the squared charges. This option extends to other charge schemes including CHelp and HLY, allowing for flexible and realistic charge models suitable for molecular dynamics simulations. Additional options Pop=SaveHirshfeld and Pop=SaveCM5 allow users to save specific charge schemes as molecular mechanics charges for subsequent calculations, improving workflow integration.

A powerful new option allows for recomputing force constants every

Minor bugs related to the formatting of the standard orientation output, the formatting of .chk (checkpoint) files, and the generation of formatted checkpoint ( .fchk ) files have been corrected. This ensures seamless interoperability with visualization software like GaussView 6, WebMO, and Chemcraft. 3. Hardware Compatibility and Performance Optimization

| Category | Key New Features & Keywords | | :--- | :--- | | | • NBO 7.0 support ( Pop=NBO7 , Pop=NPA7 ) • NEDA energy decomposition ( Pop=NEDA ) • RESP charges ( Pop=(MK,Resp=N) ) • Save Hirshfeld/CM5 charges ( Pop=SaveHirshfeld , Pop=SaveCM5 ) | | DFT & Methods | • New functionals: M08 family, MN15, MN15L • New double-hybrids: DSDPBEP86, PBE0DH, PBEQIDH • PM7 semi-empirical method | | Spectroscopy & Excited States | • Anharmonic VCD/ROA spectra ( Freq=Anharmonic ) • Vibronic & Resonance Raman ( Freq=FCHT , Freq=ReadFCHT ) • Charge transfer diagnostic ( Pop=DCT ) | | Performance & Hardware | • Support for NVIDIA V100 GPUs under Linux • Utilities memory control ( formchk -m=1gb ) • Improved PES scan visualization in .fchk files | %Chk : Specifies the checkpoint file to save

Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.

Revision C.01 brought several scientific modeling improvements to the Gaussian suite: Electronic Spectroscopy: It includes advanced features for simulating vibrationally-resolved UV-Vis absorption spectra , often demonstrated using molecules like anisole [25, 26]. Geometry Optimization:

export g16root=/your/installation/path export GAUSS_SCRDIR=/your/scratch/directory source $g16root/g16/bsd/g16.profile

Additionally, the NEDA=n keyword was introduced to perform Natural Energy Decomposition Analysis, a method for quantifying intermolecular interactions. The analysis uses the same fragment definitions as counterpoise calculations for basis set superposition error (BSSE) correction, providing a unified workflow. A powerful new option allows for recomputing force

This revision supports a wide range of architectures, including x86_64, IA32, Power, and ARM on Linux, AIX, and macOS [10]. Parallel Computing: It utilizes the

What or chemical systems (e.g., transition metals, organic dyes, polymers) do you plan to study?

Since its release in 2019, Gaussian 16 Revision C.01 has served as a significant milestone in the Gaussian software series. As the premier electronic structure modeling package, Gaussian 16 replaced Gaussian 09, with Revision C.01 standing as one of its most stable and widely adopted versions. This article explores the key features, performance enhancements, and practical considerations of Gaussian 16 Rev. C.01, providing a thorough reference for computational chemists who rely on this powerful tool for their research.

The following real-world benchmarks offer insights into the capabilities of Rev. C.01.