Gaussian 程序运行自带的test文件目录.doc

Gaussian程序运行自带的test文件目录

Test000:WATERSTO-3G//STDWITHARCHIVING

Test001:SINGLETDELTADIOXYGENSTO-3G//STO-3G

Test002:DOUBLETMETHYLRADICALRHF/4-31G502,and506

Test003:ETHLYENE3-21G//3-21GSCFDM

Test004:ETHYLRADICAL6-31G*//6-31G*

Test005:ACETYLENE6-311G**//6-31G*

Test006:WATER6-31G*ASGBASIS,STANDARDSCFINL503

Test007:WATER6-31G*USINGL312(UNCON)

Test008:WATER6-31G*USINGL310(GENL2E)

Test009:WATERSTO-3GBERNYOPT

Test010:WATERSTO-3GFLETCHER-POWELLOPTIMIZATION

Test011:METHANELP-31G

Test012:AMMONIAMP4SDTQ/6-31G*//HF/6-31G*

Test013:WATERCID/4-31G//HF/6-31G*

Test014:HYDROGENFLUORIDECISD/4-31G//HF/6-31G*,correlatedpopulations

Test015:HYDROGENFLUORIDECCD/4-31G//HF/6-31G*

Test016:H2COTSTESTOFMP2GRADIENTS

Test017:AMMONIA3-21G//3-21GFREQUENCIES

Test018:BERYLLIUMHYDRIDETESTOFRHFTOUHFSTABILITY

Test019:BERYLLIUMHYDRIDETESTOFRRHFTOCRHFSTABILITY

Test020:BERYLLIUMHYDRIDETESTOFUHFSTABILITYCODE

Test021:TRIPLET-POXYGENATOMCISDGENERALBASIS

Test022:TRIPLET-POXYGENATOMCCDGENERALBASIS

Test023:STO-3GOPT=(TS,D2E)H2COTOH2+CO

Test024:STO-3GFREQFORMALDEHYDE(4-CENTER)

Test025:WATERSTO-3GGEOMOPTMURTAUGH-SARGENT

Test026:WATERMP2/3-21GFREQPOLAR

Test027:Waterrhf/3-21gfreq=numerpolar=numer

Test028:Waterrhf/3-21gfreq=analwitharchiving

Test029:Water6-31g*force

Test030:Methyleneuhf/6-31g*force

Test031:WaterMP4SDQ/3-21G

Test032:Methylenemp4sdq/3-21g

Test033:WaterCISD/3-21g

Test034:Methylenecisd/3-21g

Test035:WaterMP2/3-21ggradient

Test036:Methyleneuhffreq/3-21g

Test037:Methyleneump2/3-21ggradient

Test038:WaterCID/3-21ggradient

Test039:WaterCISD/3-21ggradient

Test040:Watermp4sdtq/3-21g

Test041:Methylenemp4sdtq/3-21g

Test042:Waterhf/sto-3gwithgeom=check,guess=readandreadfc

Test043:CH2CASfrequencies

Test044:N