BROMINE GTF AREP 7 <--- valence ÀüÀÚ °³¼ö 4 28 0 1 0 0 | | | +-- core ÀüÀÚ °³¼ö +------- core ó¸®ÇÑ orbitalÁß max_l + 2
#N RHF/gen pseudo=read opt=z-matrix ^^^ ^^^^^^^^^^^ <-- ECP¸¦ »ç¿ëÇÑ´Ù°í ¾Ë·ÁÁØ´Ù. CBr4 - RHF optimization with ECP(added polarization only) 0 1 C Br 1 R1 Br 1 R1 2 109.4712 Br 1 R1 2 109.4712 3 120.0 Br 1 R1 2 109.4712 3 -120.0 R1=1.931 C 0 <-- G94 input¿¡¼ gfinput¿É¼ÇÀ» »ç¿ëÇÏ¸é ¾Æ·¡¿Í °°ÀÌ basis°¡ | | Ãâ·ÂµÈ´Ù. CÀÇ °æ¿ì´Â 6-311GÀÌ´Ù. | +----- ¹«Á¶°Ç 0À¸·Î ³¡³ª¾ßÇÑ´Ù. +------- ÀÌ·¸°Ô ÇÏ¸é ¸ðµç C atom¿¡ ¾Æ·¡ÀÇ basis¸¦ ¾²°Ú´Ù´Â ¶æ. ƯÁ¤ÇÑ atomÀ» ÁöÁ¤ÇÏ·Á¸é "C1" ¶Ç´Â "1"¿Í °°ÀÌ ÁöÁ¤ÇØÁØ´Ù. S 6 1.00 | +--- GTFÀÇ °¹¼ö 0.4563240000D+04 0.1966650000D-02 0.6820240000D+03 0.1523060000D-01 0.1549730000D+03 0.7612690000D-01 0.4445530000D+02 0.2608010000D+00 0.1302900000D+02 0.6164620000D+00 0.1827730000D+01 0.2210060000D+00 SP 3 1.00 0.2096420000D+02 0.1146600000D+00 0.4024870000D-01 0.4803310000D+01 0.9199990000D+00 0.2375940000D+00 0.1459330000D+01 -0.3030680000D-02 0.8158540000D+00 SP 1 1.00 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 **** (atom»çÀÌ¿¡´Â ****, ¶Ç´Â ++++·Î Ç¥½Ã) Br 0 ! valence basis (4s 4p) <-- ÁÖ¼®¿¡ ¹Ýµå½Ã ³Ö¾îÁÖ´Â°Ô ÁÁ´Ù. S 1 1.00 --+ 1.380 1.000000 | S 1 1.00 | <-- GTF¸¦ uncontraction½ÃŲ ÇüÅÂÀÌ´Ù. 0.5223 1.000000 | S 1 1.00 | 0.1727 1.000000 --+ P 1 1.00 2.537 1.000000 P 1 1.00 0.4497 1.000000 P 1 1.00 0.1396 1.000000 | | | +--- Coefficient +-------------- Exponent **** (ECP¸¦ ½ÃÀÛÇÒ¶§´Â ÇÑÁÙÀ» ¶ç¿ì´Â °Í¿¡ ÁÖÀÇ !!!) Br 0 ! ecp - valence (4s 4p) : AREP without SO from P. A. Christiansen | | | | | +-- ÁÖ¼®À» ²À ³Ö¾îÁÖ¾î¶ó. | +-- ¹«Á¶°Ç 0À¸·Î ³¡³ª¾ß ÇÑ´Ù. +----- ¸ðµç Br¿¡¼ ¾Æ·¡ basis¸¦ »ç¿ë. Christiansen 3 28 <-- "ÁÖ¼®" "core¿¡¼ max_l + 1" "core ÀüÀÚ °³¼ö" F <-- °¡Àå Å« l°ªÀÌ ¸ÕÀú ³ª¿Àµµ·Ï ¼öÁ¤ÇÑ´Ù. 5 <-- 5°³ÀÇ GTF·Î ±¸¼ºµÈ´Ù. 2 1.4019000530 -0.6896219850 2 3.6019999981 -8.9032983780 2 8.9670000076 -33.9854011536 2 28.1352005005 -74.1175994873 1 83.3179016113 -19.7025318146 S-F <-- S-FÀÎÁ¡¿¡ ÁÖÀÇ, ecpgtf¿¡¼ ÇÊ¿ä¾ø´Â ºÎºÐÀº Áö¿î´Ù. 6 2 1.8459999561 39.5545272827 2 2.1168000698 -127.3270645142 2 2.7039000988 226.2247009277 2 3.4514000416 -137.2777252197 1 5.1803002357 34.8783416748 0 23.0345001221 3.1634960175 P-F 6 2 2.3764998913 -72.4140396118 2 2.8199999332 241.8760070801 2 3.7950000763 -289.8726806641 2 5.2059998512 193.8617553711 1 14.6969995499 11.5478553772 0 14.2891998291 5.4014458656 D-F 6 2 1.2216000557 -42.9215507507 2 1.4061000347 132.8426971436 2 1.7967000008 -190.2140808105 2 2.2992999554 130.4933776855 1 6.9686999321 9.6588659286 (´Ù¸¥ ¿øÀÚ°¡ ÀÖÀ¸¸é »çÀ̸¦ ¶çÁö¸»°í °è¼Ó ºÙÀδÙ.)