このキーワードでは、使用する物理定数のセットを指定します。古いセットを使用するのは、以前のバージョンの Gaussian と結果を比較する場合に限られます。

オプション

2010

Gaussian 16 で使用される定数です（[ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ] およびその参考文献に基づいています。これがデフォルトです。

2006

Gaussian 09 で使用される定数です（[ Mohr08 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2006,” Rev. Mod. Phys., 80 (2008) 633-730. DOI: RevModPhys.80.633 ] およびその参考文献に基づいています。

1998

Gaussian 03 で使用される定数です（[ Mohr00 P. J. Mohr and B. N. Taylor, “CODATA Recommended Values of the Fundamental Physical Constants: 1998,” Rev. Mod. Phys., 72 (2000) 351-495. DOI: RevModPhys.72.351 ] およびその参考文献に基づいています。

1986

Gaussian 88 から Gaussian 98 までで使用される定数です（[ Cohen86 E. R. Cohen and B. N. Taylor, The 1986 Adjustment of the Fundamental Physical Constants, CODATA Bulletin (Pergamon, Elmsford, NY, 1986). DOI: RevModPhys.59.1121 , CRC80] に基づいています。

1979

Gaussian 80 から Gaussian 86 で使用される定数で、主に [ Constyear79 Pure and Applied Chemistry, 51 (1979) 1. DOI: pac197951010001 ] に基づいています。

現在の値

ここでは、標準単位から原子単位へ変換する際に Gaussian 16 で使用される各種の変換係数と物理定数をまとめています。Gaussian 内の計算で使用される量はすべて原子単位です。変換係数は、入力を処理するときと出力を表示するときにのみ使用されます。出典の記載がない値は、引用した量から導出されています。

基本定数： プログラム内に直接格納されている定数は次のとおりです。

1 Bohr (a0) = 0.52917721092 Å [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
1 Atomic mass unit (amu, mu) = 1.660538921 × 10-27 kilograms [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
1 Electron charge (e) = 1.602176565 × 10-19 Coulombs [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
= 4.803204 × 10-10 ESU
Planck’s constant (h) = 6.62606957 × 10-34 Joule-secs [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
Avogadro’s number (NA) = 6.02214129 × 1023 [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
1 Kcal-mol-1 = 4.184 KJoules-mol-1 [ Constyear79 Pure and Applied Chemistry, 51 (1979) 1. DOI: pac197951010001 ]
1 Hartree(Eh) = 4.35974434 × 10-18 Joules [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
Speed of light (c) = 2.99792458 × 1010 cm-sec-1 [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
Boltzman constant (k) = 1.3806488 × 10-23 Joules-degree-1 [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
Inverse fine structure constant (α-1) = 137.035999074 [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
Molar volume of ideal gas at 273.15 K (Vm) = 0.022710953 m3 [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
Proton rest mass (mp) = 1.672621777 × 10-27 kg [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
Electron magnetic moment (μe) = -9.28476430 × 10-24 J T-1 [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
Free electron g-factor (ge) = −2.00231930436153 (無次元) [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]

変換係数： 便宜上、次の換算係数も含まれています。

Electron mass (me) = 0.910938291 × 10-30 kg [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
Proton mass (mp/me) = 1836.15267245 electron mass [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
1 Atomic mass unit (amu) = 1.660538921 × 10-27 kg [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
= 1822.8885 electron mass
1 Electron volt (eV) = 1.602176565 × 10-19 Joules [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
= 23.06 kcal-mol-1
1 Hartree = 627.5095 kcal-mol-1
= 27.2114 eV
= 219474.63 cm-1 (vibrational freq. au)
1 Debye2-angstrom-2-amu-1 (IR intensity unit) = 42.2561 km-mol-1
= 5.82573 × 10-3 cm-2-atm-1 at STP
Electric field: 1 au = 5.14220652 × 1011 V-m-1 [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
Electric polarizability: 1 au = 1.6487772754 × 10-41 C2-m2-J-1 [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
1 Bohr-electron (electric dipole moment au) = 8.47835326 × 10-30 C-m [ Mohr12 P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Rev. Mod. Phys., 84 (2012) 1527-1605. DOI: RevModPhys.84.1527 , Mohr12a P. J. Mohr, B. N. Taylor, and D. B. Newell, “CODATA Recommended Values of the Fundamental Physical Constants: 2010,” Chem. Ref. Data, 41 (2012) 043109. DOI: 1.4724320 ]
= 2.541746 Debye = 2.541746 × 10-18 esu-cm