We　report　herein　the　results　of　ab　initio　cluster　model　calculation　of　the　interaction　of　CO　with　NiO(001)　surface,　and　the　clusters　used　are　embedded　in　the　point　charge　to　remove　the　boundary　effect.　The　results　show:　1)　the　optimum　adsorption　manner　is　that　CO　adsorbs　in　the　Ni　site　perpendicularly　with　its　C-termination;　2)　after　adsorption　the　CO　vibration　frequency　shifts　towards　13　cm(-1)　higher　than　that　of　free　molecule;　3)　adsorption　in　O-vacancy,　edge　and　angle　are　more　unstable　than　that　in　perfect　surface;　these　results　are　all　consistent　with　those　from　experiment.　In　studying　the　effect　of　(001)　surface　on　CO　molecule　after　adsorption,　we　find　that　CO　gives　the　C2s　electron　which　is　mainly　anti-bond　in　CO　to　the　(001)　surface　and　the　vibration　frequency　of　CO　shifts　towards　higher　wave　number　after　adsorption.　A　comparison　between　the　calculated　results　of　Gaussian98　and　Crystal98　has　been　carried,　finding　these　two　results　are　basically　compatible.