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#1 2018-06-21 14:22:28

shuoshuo
Member
Registered: 2017-10-18
Posts: 14

Where could I find the energies of active orbital ?

Dear all,

Does Molcas print energies of active orbital? I find that the energies of inactive orbital was printed in the output file, while active orbital not.
As presented below, orbital 64 and 65 are not included in active space, orbital 66 and 67 are included in active space.

         64   -0.3937    2.0000                                                                                                           
               188 C18   2px ( 0.1213) 202 C19   2px ( 0.1063) 216 C20   2px ( 0.1036) 230 C21   2px (-0.1266)                            
               244 C22   2px ( 0.1817) 258 C23   2px ( 0.1840) 262 C23   2pz ( 0.1011) 290 N28   2s  ( 0.1019)                            
               292 N28   2px (-0.5083) 294 N28   2py ( 0.2838) 296 N28   2pz (-0.3256) 306 C29   2px ( 0.1493)                            
               317 H30   1s  (-0.1846) 327 H32   1s  ( 0.2709) 335 C33   2px ( 0.1641) 346 H34   1s  (-0.1880)                            
               351 H35   1s  ( 0.2778)                                                                                                    
         65   -0.3441    2.0000                                                                                                           
               202 C19   2px (-0.3479) 204 C19   2py ( 0.1721) 206 C19   2pz (-0.1492) 216 C20   2px (-0.3864)                            
               218 C20   2py ( 0.1901) 220 C20   2pz (-0.1703) 244 C22   2px ( 0.3281) 246 C22   2py (-0.1490)                            
               248 C22   2pz ( 0.1477) 258 C23   2px ( 0.3291) 260 C23   2py (-0.1496) 262 C23   2pz ( 0.1469)                            
                                                                                                                                          
         66    0.0000    1.7996                                                                                                           
                16 C2    2s  ( 0.1363)  17 C2    *s  ( 0.1358)  20 C2    2py ( 0.1899)  36 C3    2pz (-0.1327)                            
                44 C4    2s  (-0.1323)  45 C4    *s  (-0.1537)  46 C4    2px (-0.1597)  50 C4    2pz ( 0.2062)                            
               135 O11   2px (-0.1647) 137 O11   2py ( 0.3725) 139 O11   2pz ( 0.7545) 270 H24   *s  (-0.1007)                            
                                                                                                                                          
         67    0.0000    1.9134                                                                                                           
                18 C2    2px (-0.2004)  20 C2    2py ( 0.1439)  22 C2    2pz (-0.1161)  46 C4    2px ( 0.2308)                            
                48 C4    2py (-0.1735)  50 C4    2pz ( 0.1329) 102 C8    2px ( 0.1325) 104 C8    2py (-0.1011)                            
               116 C9    2px ( 0.2599) 118 C9    2py (-0.1980) 120 C9    2pz ( 0.1522) 169 C16   2px (-0.3155)                            
               171 C16   2py ( 0.1620) 173 C16   2pz (-0.1473) 188 C18   2px (-0.2804) 190 C18   2py ( 0.1335)                            
               192 C18   2pz (-0.1291) 230 C21   2px ( 0.1220)                           

Best regards,
shuo

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#2 2018-06-21 15:31:34

nikolay
Member
From: Stuttgart
Registered: 2016-03-21
Posts: 17

Re: Where could I find the energies of active orbital ?

Default behaviour is to generate natural orbitals (diagonalize 1RDM), to get occupations.
Fock matrix has off-diagonal elements, so orbital energies are not defined.

You can generate canonical orbitals that diagonalize the Fock matrix if you add

OUTOrbitals
  CANOnical

in RASSCF scection.
No occupation numbers will be available.

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#3 2018-06-22 01:55:23

shuoshuo
Member
Registered: 2017-10-18
Posts: 14

Re: Where could I find the energies of active orbital ?

dear nikolay,

Thank you. big_smile

Last edited by shuoshuo (2018-06-22 02:18:08)

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