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1 Li I 4s nconf= 1 z= 3 ncores= 1 nvales= 1 ion= 0 r(i)/x(i)=0.61386142 ca1=0.700 tolstb=1.000 tolk-2=1.00000 tolend= 0.5E-07 thresh= 0.1E-10 kut=-1 exf=0.650 corrf=0.000 ca0= 0.5000rcn mod 36 ihf1= 2 mesh=1801 idb= 521 rdb= 502.81 emx= 0.003 r(mesh)= 16594.82 irel= 0 ib=18000hf energy = e(av)0 t(run)= 0.36, t(job)= 0.36 seconds nl wnl ee az (r-3) (r-2) (r-1) (r+1) (r+2) (r+3) (r+4) (r+6) 1s 2. -5.44443 9.268 0.000E+00 1.491E+01 2.687E+00 5.724E-01 4.454E-01 4.397E-01 5.266E-01 1.203E+00 4s 1. -0.07695 0.430 0.000E+00 3.874E-02 7.281E-02 1.952E+01 4.292E+02 1.014E+04 2.540E+05 1.867E+08 3. 2.986E+01 5.447E+00 2.066E+01 4.301E+02 1.014E+04 2.540E+05 1.867E+08 1. 9.952E+00 1.816E+00 6.887E+00 1.434E+02 3.381E+03 8.466E+04 6.223E+07 --------------------zeta--------------------- nl wnl ----blume-watson---- -----(r*vi)----- i (ryd) eps s evel edar evel+edar erel (ryd) (cm-1) (ryd) (cm-1) 1s 2. 0.00000 0.000 0.00000 0.000 -8.88796 -5.05583 -0.00409 0.00330 -0.001 -5.05662 4s 1. 0.00000 0.000 0.00000 0.000 -0.35782 -0.05809 -0.00001 0.00001 0.000 -0.058091slater integrals Li I 4s nconf= 1 z= 3 ion= 0 kut=-1 exf=0.650 corrf=0.000 ca1=0.700 ca0=0.5000 k fk frac k gk frac - ----------------------------------- ----- - ----------------------------------- ----- ( 1s, 1s) 0 3.3030975 ryd = 362473.034 cm-1 1.000 0 0.0000000 ryd = 0.000 cm-1 0.000 ( 1s, 4s) 0 0.1416447 ryd = 15543.710 cm-1 1.000 0 0.0024136 ryd = 264.866 cm-1 0.380 1 Li I 4s nconf= 1 z= 3 ncores= 1 nvales= 1 ion= 0 r(i)/x(i)=0.61386142 ca1=0.7000overlap integrals 1s 4s 1s 1.00000 4s 0.00007 1.000001 Li I 4s nconf= 1 z= 3 ncores= 1 nvales= 1 ion= 0 r(i)/x(i)=0.61386142 ca1=0.7000tolstb=1.000 tolk-2=1.00000 tolend= 0.5E-07 thresh= 0.1E-10 kut=-1 exf= 0.650 corrf=0.000 ca0= 0.5000rcn mod 36 ihf1= 2 mesh=1801 idb= 521 rdb= 502.81 emx= 0.003 r(mesh)= 16594.82 irel= 00interaction energies 1s 4s 1s 3.3031 4s 0.1404 0.00000 without correlation with correlation ----------------------- ----------------------- nl wnl eps fg eps fgr corr eps fg eps fgr n*r n*rc ect ec----------------- 1s 2. -5.44443 -5.44522-0.07348 -5.51791 -5.51870 0.4285 0.4257 -0.07341 0.00000-0.0734 4s 1. -0.07695 -0.07695-0.00094 -0.07789 -0.07789 3.6049 3.5831 -0.07435 -0.000940 ecorrt= -0.14789 (old) ect= -0.07435 (new) etotrl= -0.00158 + 0.00000 + 0.00000 etot= -14.54978 -14.55136 -14.69767 -14.69926 -14.62413 -14.62571 -14.62571 Li I 4s 1 -14.6257 00 t(run)= 0.48, t(job)= 0.48 seconds1 Li I 40s nconf= 2 z= 3 ncores= 1 nvales= 1 ion= 0 r(i)/x(i)=0.61386142 ca1=0.700 tolstb=1.000 tolk-2=1.00000 tolend= 0.5E-07 thresh= 0.1E-10 kut=-1 exf=0.650 corrf=0.000 ca0= 0.5000rcn mod 36 ihf1= 2 mesh=1801 idb= 521 rdb= 502.81 emx= 0.003 r(mesh)= 16594.82 irel= 0 ib=18000hf energy = e(av)0 t(run)= 0.60, t(job)= 1.08 seconds nl wnl ee az (r-3) (r-2) (r-1) (r+1) (r+2) (r+3) (r+4) (r+6) 1s 2. -5.58346 9.268 0.000E+00 1.491E+01 2.687E+00 5.724E-01 4.453E-01 4.395E-01 5.263E-01 1.202E+00 40s 1. -0.00064 0.012 0.000E+00 2.963E-05 6.348E-04 2.353E+03 6.152E+06 1.689E+10 4.772E+13 4.006E+20 3. 2.982E+01 5.375E+00 2.354E+03 6.152E+06 1.689E+10 4.772E+13 4.006E+20 1. 9.940E+00 1.792E+00 7.847E+02 2.051E+06 5.630E+09 1.591E+13 1.335E+20 --------------------zeta--------------------- nl wnl ----blume-watson---- -----(r*vi)----- i (ryd) eps s evel edar evel+edar erel (ryd) (cm-1) (ryd) (cm-1) 1s 2. 0.00000 0.000 0.00000 0.000 -8.88810 -5.19466 -0.00409 0.00330 -0.001 -5.19545 40s 1. 0.00000 0.000 0.00000 0.000 -0.00317 -0.00053 0.00000 0.00000 0.000 -0.000531slater integrals Li I 40s nconf= 2 z= 3 ion= 0 kut=-1 exf=0.650 corrf=0.000 ca1=0.700 ca0=0.5000 k fk frac k gk frac - ----------------------------------- ----- - ----------------------------------- ----- ( 1s, 1s) 0 3.3033731 ryd = 362503.278 cm-1 1.000 0 0.0000000 ryd = 0.000 cm-1 0.000 ( 1s,40s) 0 0.0012675 ryd = 139.088 cm-1 1.000 0 0.0000018 ryd = 0.200 cm-1 0.379 1 Li I 40s nconf= 2 z= 3 ncores= 1 nvales= 1 ion= 0 r(i)/x(i)=0.61386142 ca1=0.7000overlap integrals 1s 40s 1s 1.00000 40s 0.00000 1.000001 Li I 40s nconf= 2 z= 3 ncores= 1 nvales= 1 ion= 0 r(i)/x(i)=0.61386142 ca1=0.7000tolstb=1.000 tolk-2=1.00000 tolend= 0.5E-07 thresh= 0.1E-10 kut=-1 exf= 0.650 corrf=0.000 ca0= 0.5000rcn mod 36 ihf1= 2 mesh=1801 idb= 521 rdb= 502.81 emx= 0.003 r(mesh)= 16594.82 irel= 00interaction energies 1s 40s 1s 3.3034 40s 0.0013 0.00000 without correlation with correlation ----------------------- ----------------------- nl wnl eps fg eps fgr corr eps fg eps fgr n*r n*rc ect ec----------------- 1s 2. -5.58346 -5.58425-0.07341 -5.65688 -5.65767 0.4232 0.4204 -0.07341 0.00000-0.0734 40s 1. -0.00064 -0.00064 0.00000 -0.00064 -0.00064 39.6599 39.6388 -0.07342 0.000000 ecorrt= -0.14683 (old) ect= -0.07342 (new) etotrl= -0.00158 + 0.00000 + 0.00000 etot= -14.47347 -14.47505 -14.62030 -14.62188 -14.54688 -14.54846 -14.54846 Li I 40s 1 -14.5485 00 t(run)= 0.63, t(job)= 1.12 seconds1 Li I 60s nconf= 3 z= 3 ncores= 1 nvales= 1 ion= 0 r(i)/x(i)=0.61386142 ca1=0.700 tolstb=1.000 tolk-2=1.00000 tolend= 0.5E-07 thresh= 0.1E-10 kut=-1 exf=0.650 corrf=0.000 ca0= 0.5000rcn mod 36 ihf1= 2 mesh=1801 idb= 521 rdb= 502.81 emx= 0.003 r(mesh)= 16594.82 irel= 0 ib=18000hf energy = e(av)0 t(run)= 0.72, t(job)= 1.84 seconds nl wnl ee az (r-3) (r-2) (r-1) (r+1) (r+2) (r+3) (r+4) (r+6) 1s 2. -5.58417 9.268 0.000E+00 1.491E+01 2.687E+00 5.724E-01 4.453E-01 4.395E-01 5.263E-01 1.202E+00 60s 1. -0.00028 0.006 0.000E+00 8.706E-06 2.810E-04 5.328E+03 3.155E+07 1.962E+11 1.255E+15 5.397E+22 3. 2.982E+01 5.375E+00 5.329E+03 3.155E+07 1.962E+11 1.255E+15 5.397E+22 1. 9.940E+00 1.792E+00 1.776E+03 1.052E+07 6.538E+10 4.182E+14 1.799E+22 --------------------zeta--------------------- nl wnl ----blume-watson---- -----(r*vi)----- i (ryd) eps s evel edar evel+edar erel (ryd) (cm-1) (ryd) (cm-1) 1s 2. 0.00000 0.000 0.00000 0.000 -8.88810 -5.19536 -0.00409 0.00330 -0.001 -5.19615 60s 1. 0.00000 0.000 0.00000 0.000 -0.00140 -0.00024 0.00000 0.00000 0.000 -0.000241slater integrals Li I 60s nconf= 3 z= 3 ion= 0 kut=-1 exf=0.650 corrf=0.000 ca1=0.700 ca0=0.5000 k fk frac k gk frac - ----------------------------------- ----- - ----------------------------------- ----- ( 1s, 1s) 0 3.3033733 ryd = 362503.295 cm-1 1.000 0 0.0000000 ryd = 0.000 cm-1 0.000 ( 1s,60s) 0 0.0005609 ryd = 61.549 cm-1 1.000 0 0.0000005 ryd = 0.059 cm-1 0.379 1 Li I 60s nconf= 3 z= 3 ncores= 1 nvales= 1 ion= 0 r(i)/x(i)=0.61386142 ca1=0.7000overlap integrals 1s 60s 1s 1.00000 60s 0.00000 1.000001 Li I 60s nconf= 3 z= 3 ncores= 1 nvales= 1 ion= 0 r(i)/x(i)=0.61386142 ca1=0.7000tolstb=1.000 tolk-2=1.00000 tolend= 0.5E-07 thresh= 0.1E-10 kut=-1 exf= 0.650 corrf=0.000 ca0= 0.5000rcn mod 36 ihf1= 2 mesh=1801 idb= 521 rdb= 502.81 emx= 0.003 r(mesh)= 16594.82 irel= 00interaction energies 1s 60s 1s 3.3034 60s 0.0006 0.00000 without correlation with correlation ----------------------- ----------------------- nl wnl eps fg eps fgr corr eps fg eps fgr n*r n*rc ect ec----------------- 1s 2. -5.58417 -5.58496-0.07341 -5.65758 -5.65837 0.4231 0.4204 -0.07341 0.00000-0.0734 60s 1. -0.00028 -0.00028 0.00000 -0.00028 -0.00028 59.5672 59.5462 -0.07341 0.000000 ecorrt= -0.14683 (old) ect= -0.07341 (new) etotrl= -0.00158 + 0.00000 + 0.00000 etot= -14.47311 -14.47469 -14.61994 -14.62152 -14.54653 -14.54811 -14.54811 Li I 60s 1 -14.5481 00 t(run)= 0.76, t(job)= 1.88 seconds⌨️ 快捷键说明
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