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lilanvlinwei
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4Â¥2012-09-23 21:55:04
chimegreen
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Effective Core Potentials (ECP) - replaces core electrons by a single effective potential, reducing the computational cost. ECPs introduce some degree of relativistic correction into the core. All Electron Relativistic - includes all electrons explicitly and introduces some relativistic effects into the core. This is the most accurate and also the most computationally expensive of the three options. TbÒª¿¼ÂÇÏà¶ÔÂÛЧӦ¡£ ×öLnϵÓкܶàÎÊÌ⣬Ҫ½÷É÷¡£ |

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