Gaussian LDA GGA MetaGGA kcal B 3 LYP
Gaussian高级课题 – 密度泛函 • LDA • GGA • Meta-GGA 泛函 类别 计算量 误差kcal B 3 LYP m. GGA N^2~3 3. 5 X 3 LYP m. GGA N^2~3 3. 3 PBE GGA N^2~3 (-) 12. 6 TPSS GGA N^2~3 (-) 10. 6 M 06 m. GGA N^2~3 (++) 2. 1 P 2 BLYP m. GGA-MP N^5 (+) 1. 5 N^5 2. 0 MP 2 复旦大学化学系理论化学课题组
Gaussian高级课题 – 热化学计算Freq,G 2,G 3,W 1 U • 零点能 • 生成焓 • 自由能 – Zero-point correction= 0. 028909 (Hartree/Particle) – Thermal correction to Energy= 0. 031763 – Thermal correction to Enthalpy= 0. 032707 – Thermal correction to Gibbs Free Energy= 0. 007900 – Sum of electronic and zero-point Energies= -113. 778905 – Sum of electronic and thermal Energies= -113. 776051 – Sum of electronic and thermal Enthalpies= -113. 775107 – Sum of electronic and thermal Free Energies= -113. 799914 复旦大学化学系理论化学课题组
Gaussian高级课题 l 溶剂效应 – Onsager模型(SCRF=Dipole) – PCM模型(SCRF=PCM) – PCM模型(SCRF=SCIPCM)10 -2 b l Geom – Checkpoint – Distance – Angle – CAngle – Dihedral 复旦大学化学系理论化学课题组
Gaussian高级课题 l 轨道交换 – Guess(Read, Alter) l 定域化分析Boys – Guess(Read, local, only) pop=full l NBO分析 – NBO (pop=NPA) l 获得密度 – Density=current 复旦大学化学系理论化学课题组
Gaussian高级课题 l 受点电荷的影响Charge – # RHF/3 -21 G Charge No. Symm – …… – 0. 9 0. 1 2. 7 0. 03 l 受外场的影响Field – # RHF/3 -21 G Field=x+60 Opt=Z-Matrix No. Symm – 复旦大学化学系理论化学课题组
Gaussian高级课题 l BSSE(Counterpoise) – – – – l # hf/lanl 2 dz counterpoise=2 nosymm opt test HBr + HF 01 H -0. 046866 0. 0. 586860 1 Br -0. 331864 0. -0. 801000 1 F 0. 396755 0. 2. 739275 2 H 0. 584835 0. 3. 641534 2 BSSE(空原子-Bq) – F-Bq H-Bq l X(虚原子) 复旦大学化学系理论化学课题组
Gaussian高级课题 l 指定同位素 – C(Iso=13, Spin=3) l 指定周期体系 – – – 01 C C TV TV 0. 000000 1. 429118 0. 000000 2. 475315 0. 000000 -1. 219952 2. 133447 0. 000000 复旦大学化学系理论化学课题组
Gaussian高级课题 l 定义非标准的计算执行路径Link – – – – – # Non. Std 1/10=7, 29=10000/1, 3; 2/10=1, 12=2/2; 3/11=1, 25=14, 30=1/1, 2, 3, 11, 14; 4/7=1/1; 5//2; 6/7=2, 8=2, 9=2, 10=2, 28=1/1; 7/25=1, 27=1, 29=1/1, 2, 3, 16; 1/10=7/3(1); 99//99; 2//2; 3/11=1, 25=14, 30=1/1, 2, 3, 11, 14; 4/5=5, 7=1, 16=2/1; 5//2; 7/27=1/1, 2, 3, 16; 1//3(-5); 3/11=1, 30=1, 39=1/1, 3; 6/7=2, 8=2, 9=2, 10=2, 28=1/1; 99/9=1/99; 复旦大学化学系理论化学课题组
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