计算化学虚拟实验室第一次会议.ppt

Dear Brain, In my view, the Xiamen program is the best currently avaiable Vb program. Wei usually gives the? code freely, but may require you to sign some standard contract. In any event youll hear from him. Sincerely, Sason Shaik 教授给Slater 教授的e-mail： I would suggest this fellow to use Weis program which is far easier to use than TURTLE. XIAMEN program converges better, is less sensitive to the choice of the guess, can find a good guess automatically and has an automatic bovb option. If Wei is willing to release his program, of course. Philippe Hiberty教授给Shaik教授的E-mail： 1. Runing an ab initio program to get replusion energy of nucleus and integrals of basis set. Gaussian or GAMESS is usually used. 2. Freezing core electrons in order to simplify VB calculation, which is not essential. 3. Doing VB calculation by Xiamen package.  Steps to Do a VB Calculation F2 Molecule $sys HF 6-31G 0 1 F F 1 1.44 $end $vbf 18 2 16 1 2 2 3 4 5 6 7 8 9 11 12 13 14 15 16 17 18 $end $ctrl nstr=3 $end $stru 1 1 2 2 3 3 4 4 5 5 6 6 7 8 1 1 2 2 3 3 4 4 5 5 6 6 7 7 1 1 2 2 3 3 4 4 5 5 6 6 8 8 $end $orb 4 4 4 4 4 4 4 4 2 6 10 14 2 6 10 14 3 7 11 15 3 7 11 15 1 4 5 8 9 12 13 16 4 1 5 8 12 9 13 16 $end Max valence electrons: 14 VBDET is applied Total Energy: -198.723953 ****** COEFFICIENTS OF STRUCTURES ****** 1 0.83353 ****** 1 1 2 2 3 3 4 4 5 5 6 6 7 8 2 -0.19620 ****** 1 1 2 2 3 3 4 4 5 5 6 6 7 7 3 -0.19627 ****** 1 1 2 2 3 3 4 4 5 5 6 6 8 8 ****** WEIGHTS OF STRUCTURES ****** 1 0.80649 ****** 1 1 2 2 3 3 4 4 5 5 6 6 7 8 2 0.09673 ****** 1 1 2 2 3 3 4 4 5 5 6 6 7 7 3 0.09678 ****** 1 1 2 2 3 3 4 4 5 5 6 6 8 8 * 计算化学虚拟实验室第一次会议 XMVB: An ab initio Nonorthogonal Valence Bond Program 吴 玮 厦门大学理论化学研究中心 固体表面物理化学国家重点实验室 2004. 10. 21 北京 Quantum Chemistry Molecular Orbital Theory Valence Bond Theory describe correctl