GAMESS/Gaussian/NWChem 2量体計算 分散力補正

1 GAMESS/ gaussian /NWChem2 ( )Copyright 2008-2021 X-Ability Co., Ltd. 5 20 WinmostarV10 WinmostarV10 Winmostar Winmostar 2 Copyright 2008-2021 X-Ability Co., Ltd. HF DFT (B3 LYP PBE ) vanderWaals - ( ) (B3 LYP-D3 ) DFT (cam-B3 LYP M06 ) 2 (MP2) B3 LYP-D3 2 3 Copyright 2008-2021 X-Ability Co., -C6H5 Replace 1 4I.

2 2 Copyright 2008-2021 X-Ability Co., ( ) Z OK 3. | ( c6h6 ) XYZFile(*.xyz) 5I. 2 Copyright 2008-2021 X-Ability Co., 2. -C6H5 Replace 1 3. | XYZFile(*.xyz) 2 6I. 2 Copyright 2008-2021 X-Ability Co., Ltd. GAMESS EasySetup Hamiltonian B3 LYP(sameasGaussian)-D3 OK Z-Matrix $ZMAT ( ) 1 CPU 1 CPU NCPUS Run c6h6_2 Copyright 2008-2021 X-Ability Co., Ltd. gaussian EasySetup Hamiltonian B3 LYP-D3 OK 1 CPU 1 CPU 1 CPU %nprocshared Run c6h6_2 Copyright 2008-2021 X-Ability Co.

3 , Ltd. nwchem EasySetup Hamiltonian B3 LYP-D3 OK Run 1 CPU 1 CPU UseMPI c6h6_2 Copyright 2008-2021 X-Ability Co., ( )| 3. 2 2 Length 2 ~ Copyright 2008-2021 X-Ability Co., Hamiltonian B3 LYP 2 BSSE(BasisSetSuperpositionError 2 ) Hamiltonian B3 LYP 6-31G* 6-311G* 6-31G* 2 BSSE 6-31G* Hamiltonian B3 LYP-D3 6-31G* 6-311G* B3 LYP-D3 2 ~ B3 LYP-D3 Copyright 2008-2021 X-Ability Co.

4 , Ltd. GAMESS EasySetup DFT $DFT DC IDCVER 3 12V. -D3 Copyright 2008-2021 X-Ability Co., Ltd. gaussian EasySetup EmpiricalDispersion gd3 13V. -D3 Copyright 2008-2021 X-Ability Co., Ltd. nwchem EasySetup DFT DISP vdw3 14V. -D3 Copyright 2008-2021 X-Ability Co., Ltd. Winmostar Winmostar 15 Copyright 2008-2021 X-Ability Co., Ltd. Winmostar