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„set RMT and continue¡°: (specify proper ¡°reduction¡± of NN-distances)
 non-overlapping „as large as possible¡° (saves time), but not larger than 3 bohr
 RMT for sp (d) - elements 10-20 % smaller than for d (f) elements
 largest spheres not more than 50 % larger than smallest sphere
 Exception: H in C-H or O-H bonds: RMT~0.6 bohr (RKMAX~3-4)
 Do not change RMT in a „series¡° of calculations, RMT equal for same atoms
 „save structure ¨C save+cleanup¡°
3Â¥2023-08-01 00:37:38
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1Â¥: Originally posted by 666²Ë²Ë at 2021-07-27 15:44:53
±¾ÈËwien2kÐÂÊÖ£¬°´ÕÕ²½Öè½øÐÐÉèÖÃʱ£¬Ò»Ö±µÃ²»µ½RMTµÄÖµ£¬Çó´óÀÐÃÇÖ¸µã¡£

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