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  4. Quantum Chemistry Free ab initio molecular orbital method/density functional theory calculation program for atoms and molecules GAMESS (HPC Systems Co., Ltd.)

Quantum Chemistry Free ab initio molecular orbital method/density functional theory calculation program for atoms and molecules GAMESS
HPC Systems Co., Ltd.

About This Product

■Product overview

A free ab initio molecular orbital method/density functional theory calculation program developed and distributed by Gordon of Iowa State University, Granovsky of Moscow State University, and Professor Koseki of Osaka Prefectural University. GAMESS can perform calculations including SCF wave functions over RHF, ROHF, UHF, GVB, and MCSCF, CI for these SCF wave functions, second-order perturbation theory, electronic correlation correction using the coupled-cluster method, and DFT approximation.

■Changes in Version October 1, 2010 R1

- Solvent effects due to EFP can now be applied to TD-DFT gradient calculations. - Solvent effects due to PCM can now be applied to MP2 gradient calculations for open-shell systems. ・The solvent effect of COSMO has been significantly improved, and it can now be used for RHF, UHF, and ROHF references at the HF, DFT, and MP2 levels. - The added relativistic code is an infinite-order binomial transformation to a scalar effect, and can generate density matrices and give spin-orbit coupling states for a wider range of model core potential bases. ・TD-DFT excitation energy can now be used for all pseudo-GGA functionals. -FMO now includes EFMO, which is a combination of EFP and FMO, allowing even more accurate gradient calculations. - Added semi-empirical RM1 parameterization. - Added highly effective MP2-based RI approximation for RHF and UHF. - A special program that performs integration on the GPU and generates a closed-shell Fock matrix is ​​now available, and now supports building in a Windows environment.

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    Quantum Chemistry Free ab initio molecular orbital method/density functional theory calculation program for atoms and molecules GAMESS

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