KRHF¸¦ ±â¹ÝÀ¸·Î ÇÑ CC °è»êÀ» Çϱâ À§ÇÑ Molfdir ÇÁ·Î±×·¥ »ç¿ë ¹æ¹ý --------------------------------------------------------------------------- MolfdirÀº 4-component Dirac-Fock °è»êÀ» ÇÏ´Â ÇÁ·Î±×·¥ÀÌ´Ù. KRCC¸¦ °è»êÇϱâ À§Çؼ­ molfdirÁß 2-component °è»êÀ» ÀÌ¿ëÇÑ´Ù. °è»ê ÀýÂ÷ 1. argos1e.x 2. cnvrt.x == intergral °è»ê(argos ÀÌ¿ë) 3. molfdir.x -- symmetry 4. relonel.x -- 1-e integral 5. reltwel.x -- 2-e integral 6. mfdscf.x -- SCF == HF 7. tmoone.x 8. rotran.x == MO-transform 9. goscip.x 10. dirrci.x 11. relccsd.x == Post-HF