第六讲：GAMESS程序的使用.pptVIP

第七讲：GAMESS程序的使用 一、GAMESS程序的发展历史 二、GAMESS程序的主要功能 三、GAMESS程序的限制 四、GAMESS程序的输入 二、主要功能 RHF, UHF, ROHF, GVB, MCSCF波函数 CI or MP2 Density Functional Theory wavefunctions semi-empirical MNDO, AM1, or PM3 analytic energy gradients：all SCF and DFT wavefunctions, plus closed or open shell MP2 or closed shell CI. 三、程序限制 500 atoms 1000 total number of shells 5000 symmetry unique Gaussian primiti Each contraction can contain no more than 30 gaussians. total number of contracted basis functions, or AOs, cannot exceed 2047. 四、程序输入 输入格式: （1）假名表方式，自由格式，由关键词，或关键词＝选项组成 （2）自由格式的组名 $DATA $ECP $END （3）有格式的数据 主要名表 Molecule, basis, wavefunction specification: $CONTRL chemical control data $SYSTEM computer related control data $BASIS basis set $DATA molecule, basis set $ZMAT coded z-matrix $LIBE linear bend data $SCF HF-SCF wavefunction control $SCFMI SCF-MI input control data $DFT density functional input $MP2 2nd order Moller-Plesset $GUESS initial orbital selection $VEC orbitals (formatted) $MOFRZ freezes MOs during SCF runs $BASIS GBASIS=STO,N21,N31,N311,DZV,DH,BC, TZV, MC SBK, HW MNDO, AM1, PM3 NGAUSS=N NDFUNC=m NFFUNC=m NPFUNC=m DIFFSP=m DIFFS=m $DATA (有格式) 标题 对称性 空行 内坐标定义 空行 变量赋值 $END $GUESS GUESS= HUCKEL HCORE MOREAD NORB=n NORDER= 0 1 IORDER JORDER MIX=.F. $ZMAT NZVAR?0 IZMAT(1)=…… $IRC $IRC NEXTPT STOTAL Example $CONTRL SCFTYP=RHF RUNTYP=IRC NZVAR=3 $END $SYSTEM TIMLIM=5 MEMORY=400000 $END $IRC PACE=GS2 SADDLE=.TRUE. TSENGY=.TRUE. FORWRD=.FALSE. NPOINT=50 $END $GUESS GUESS=HUCKEL $END $Z