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%mem=4GB
%nprocshared=2
#p CASPT2/cc-pVDZ
mokit{CASPT2_prog=Molpro}
0 1
O -0.23497692 0.90193619 -0.068688
H 1.26502308 0.90193619 -0.068688
H -0.73568721 2.31589843 -0.068688
ÊäÈëÎļþʹÓÃ×î³£ÓõÄgjf¸ñʽ£¬ÏëҪʲôÀíÂÛ·½·¨Ö±½Óд£¨ÄÄŸß˹²»Ö§³Ö¸Ã·½·¨Ò²ÐУ¬ÒòΪ²¢²»Êǽöµ÷Óøß˹ËãµÄ£©£¬·ûºÏÊéдֱ¾õ¡£ÖмäCASPT2_prog=Molpro±íʾµ÷ÓÃMolpro×öCASPT2¼ÆË㣬һÑù·ûºÏÖ±¾õ¡£ÓÃautomrÌá½»£¬ÃüÁîÈçÏÂ
automr h2o.gjf >h2o.out 2>&1
½ö20Ãë½áÊø£¬²»ÓÃÈâÑÛ¿´¹ìµÀ¡¢ÌôÑ¡¹ìµÀ¡¢×ö¹ìµÀ¾ÖÓò»¯¡¢´óС»ù×éͶӰ¡¢µ£ÐÄÊÕÁ²ÐÔ¡¢µ÷ÊԹؼü´ÊµÈ¸÷ÖÖÇúÕÛ²Ù×÷£¬Ö±½ÓËã³öÀ´¾ÍÊÇCASSCF(4,4)ºÍCASPT2(4,4)£¬³ÌÐò»á×Ô¶¯È·¶¨»îÐÔ¹ìµÀÊÇÁ½¸ùO-HµÄ³É¼ü¡¢·´¼ü¹ìµÀ¡£h2o.outÊä³öÎļþÀïÓи÷¸ö·½·¨µÄµç×ÓÄÜÁ¿¡¢Ë«×ÔÓÉ»ùÌØÕ÷¡¢Î´³É¶Ôµç×ÓÊýµÈ´óÁ¿ÐÅÏ¢£¬Ö±¹ÛÇå³þ
E(CASCI) = -75.90802109 a.u.
E(CASSCF) = -75.90823063 a.u.
----------------------- Radical index -----------------------
biradical character (2c^2) y0= 0.165
tetraradical character(2c^2) y1= 0.139
Yamaguchi's unpaired electrons (sum_n n(2-n) ): 1.121
Head-Gordon's unpaired electrons(sum_n min(n,(2-n))): 0.607
Head-Gordon's unpaired electrons(sum_n (n(2-n))^2 ): 0.315
-------------------------------------------------------------
Leave subroutine do_cas at Sat Aug 12 14:46:05 2023
Enter subroutine do_mrpt2...
CASPT2 based on CASSCF orbitals.
Frozen_core = F, CASPT2 using program molpro
$molpro -t 1 -n 2 -m 250m h2o_uhf_gvb4_CASSCF_CASPT2.com
E(ref) = -75.90823031 a.u.
IP-EA shift = 0.25 (default)
E(corr) = -0.13847648 a.u.
E(CASPT2) = -76.04670678 a.u.
Leave subroutine do_mrpt2 at Sat Aug 12 14:46:16 2023
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CASSCF³õʼ¹ìµÀ h2o_uhf_uno_asrot2gvb4_s.fch
CASSCFÊÕÁ²¹ìµÀ£¬Ò²ÊÇ×ÔÈ»¹ìµÀ h2o_uhf_gvb4_CASSCF_NO.fch
MOKIT³ÌÐòÃâ·Ñ¡¢¿ªÔ´£¬¼ûhttps://gitlab.com/jxzou/mokit
ÖÐÎļò½é¼ûhttps://gitlab.com/jxzou/mokit/-/blob/master/README_zh.md |
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