Gaussian03 . : , , - , , , . GaussView Calculate → Gaussian Calculation Setup, Gaussian Calculation Setup (.2.1), :
- Job Type;
- Method;
- Title;
- Link 0;
- General
.2.1 Gaussian Calculation Setup
Job Type :
- Energy ;
- Optimization - , , .
- Frequency- ;
- Opt+Frequency ;
- IRC ;
- Scan ;
- Stability - ;
- NMR - .
: , , . , , , .
Method , , , . (HF , DFT , mechanics , semi-empirical - ). restricted ( ) unrestricted ( ). Default Spin, .. , - . Basis Set , -, ( . 2.1.3 ) (*, **) / (+, ++) . Charge. 0, .. . +1 , , .
Spin , 2S+1, S- . , , , GaussView S=0 (2 S +1=1), . , , S =1/2.
Title .
, , Link 0. (. 1, 1.1.1);
General ( , .).