Molcas Forum
Support and discussions for Molcas and OpenMolcas users and developers
You are not logged in.
- Topics: Active | Unanswered
Announcement
Please note: The forum's URL has changed. The new URL is: https://molcasforum.univie.ac.at. Please update your bookmarks!
You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2018-06-21 14:22:28
- shuoshuo
- Member
- From: Beijing Normal University
- Registered: 2017-10-18
- Posts: 35
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
Offline
#2 2018-06-21 15:31:34
- nikolay
- Member
- From: Stuttgart
- Registered: 2016-03-21
- Posts: 54
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
CANOnicalin RASSCF scection.
No occupation numbers will be available.
Offline
#3 2018-06-22 01:55:23
- shuoshuo
- Member
- From: Beijing Normal University
- Registered: 2017-10-18
- Posts: 35
Re: Where could I find the energies of active orbital ?
dear nikolay,
Thank you. 
Last edited by shuoshuo (2018-06-22 02:18:08)
Offline