Считаю молекулу кислорода в Орке по вот этому вот мануалу: https://sites.google.com/site/orcainput ... -selection.
CASCSF расчет сошелся и выдал чудные орбитальки, согласующиеся с моим представлением о системе:
Код: Выделить всё
CASSCF RESULTS
--------------
Final CASSCF energy : -149.553418703 Eh -4069.5554 eV
Orbital Occ. Energy(Eh) Energy(eV):
0: 2.000000 -20.695639 -563.1570
1: 2.000000 -20.695135 -563.1432
2: 2.000000 -1.434537 -39.0357
3: 2.000000 -1.070625 -29.1332
4: 1.959516 -0.887894 -24.1608
5: 1.949049 -0.684561 -18.6279
6: 1.949049 -0.684561 -18.6279
7: 1.050285 -0.221058 -6.0153
8: 1.050285 -0.221058 -6.0153
9: 0.041815 0.627905 17.0862
10: 0.000000 0.975264 26.5383
11: 0.000000 0.989233 26.9184
12: 0.000000 1.116917 30.3929
13: 0.000000 1.116917 30.3929
14: 0.000000 1.174233 31.9525
15: 0.000000 1.222064 33.2541
16: 0.000000 1.222064 33.2541
17: 0.000000 1.396685 38.0057
18: 0.000000 2.435052 66.2611
19: 0.000000 2.435052 66.2611
20: 0.000000 2.729386 74.2704
21: 0.000000 2.729386 74.2704
22: 0.000000 3.031787 82.4991
23: 0.000000 3.031787 82.4991
24: 0.000000 3.133875 85.2771
25: 0.000000 3.680184 100.1429
26: 0.000000 3.680184 100.1429
27: 0.000000 4.220049 114.8334
Код: Выделить всё
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! SERIOUS WARNING: The orbitals and populations did NOT !!
!! come from a CONVERGED calculation !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
THE WAVEFUNCTION AND DENSITY WILL STILL BE STORED BUT BE CAREFUL
MAKE SURE THAT WHAT YOU INPUT MAKES ACTUALLY SENSE!
**** DENSITY FILE WAS UPDATED (/cluster/scratch/tsybizoa/Orca/CASSCF_test/4/job4.scfp.tmp) ****
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -20.695639 -563.1570
1 2.0000 -20.695135 -563.1432
2 2.0000 -1.434537 -39.0357
3 2.0000 -1.070625 -29.1332
4 1.9595 -0.887894 -24.1608
5 1.9490 -0.684561 -18.6279
6 1.9490 -0.684561 -18.6279
7 1.0503 -0.221058 -6.0153
8 1.0503 -0.221058 -6.0153
9 0.0418 0.627905 17.0862
10 0.0000 0.975264 26.5383
11 0.0000 0.989233 26.9184
12 0.0000 1.116917 30.3929
13 0.0000 1.116917 30.3929
14 0.0000 1.174233 31.9525
15 0.0000 1.222064 33.2541
16 0.0000 1.222064 33.2541
17 0.0000 1.396685 38.0057
18 0.0000 2.435052 66.2611
19 0.0000 2.435052 66.2611
20 0.0000 2.729386 74.2704
21 0.0000 2.729386 74.2704
22 0.0000 3.031787 82.4991
23 0.0000 3.031787 82.4991
24 0.0000 3.133875 85.2771
25 0.0000 3.680184 100.1429
26 0.0000 3.680184 100.1429
27 0.0000 4.220049 114.8334
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
**** WARNING: MULLIKEN FINDS 14.9078996 ELECTRONS INSTEAD OF 16 ****
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 O : 0.546050
1 O : 0.546050
Sum of atomic charges: 1.0921004