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ÔÚ¼ÆËã ¶Ô³ÆÐÔÏàͬµÄµÚ¶þ¸ö̬ʱ³öÏÖ FILE 1 RECORD 1500 OFFSET= 0. NOT FOUND Records on file 1 IREC NAME TYPE OFFSET LENGTH IMPLEMENTATION EXT PREV PARENT MPP_STATE 1 500 VAR 4096. 102002. df 0 0 0 1 2 610 BASINP 106098. 8192. df 0 0 0 1 3 700 GEOM 114290. 23316. df 0 0 0 1 4 900 SYMINP 137606. 1067. df 0 0 0 1 5 950 ZMAT 138673. 88. df 0 0 0 1 6 970 AOBASIS 138761. 1428. df 0 0 0 1 7 1000 BASIS 140189. 4948. df 0 0 0 1 8 129 P2S 145137. 880. df 0 0 0 1 9 960 ABASIS 146017. 671. df 0 0 0 1 10 1100 S 146688. 6998. df 0 0 0 1 11 1400 T 153686. 6998. df 0 0 0 1 12 1410 V 160684. 6998. df 0 0 0 1 13 1200 H0 167682. 6998. df 0 0 0 1 14 1210 H01 174680. 6998. df 0 0 0 1 15 1080 AOSYM 181678. 224. df 0 0 0 1 16 1600 SMH 181902. 6996. df 0 0 0 1 17 1650 MOLCAS 188898. 120695. df 0 0 0 1 18 1300 ERIS 309593. 28729232. df 0 0 0 2 19 1700 OPER 29038825. 21028. df 0 0 0 1 20 1380 JKOP 29059853. 1064499. df 0 0 0 1 ? Error ? Record not found ? The problem occurs in readm Çë¸ßÊÖÖ¸½Ì ÊäÈëÎļþÈçÏ geometry={angstrom; C; N,C,r(i)} r(1)=1.17 ang basis={spdfgh,C,cc-pv5z-dk; spdfgh,N,cc-pv5z-dk} hf do i=1,60 r(i)=0.57469740+(i-1)*0.05 {casscf;orbital,ignore_error;wf,13,1,1;state,1,2} {mrci;orbital,ignore_error;wf,13,1,1;state,1,2} emr(i)=energy enddo table,r,emr |
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