Molcas Forum

Bhumika

Member

Registered: 2024-02-06

Posts: 2

Transition Density Matrix analysis (TRD1_2)

I am running a singlet CAS(14,12) state averaged calculation with 5 states with RASSCF module and later I use RASSI module to print the NTOs for each of the computed state. After the calculation is completed, I get Natural Transition Orbitals with hole and particle for each state and also I get these files called "TRD1_2", "TRD1_3" etc which are transition from ground state to excited state but I am unable to conclude what values these files actually contain? It seems like the transition density matrix but it has 2 matrices of size (12X12). I have given the contents of one of the files below:

  0.1124E-03  -.2330E-04  0.1070E-05  -.3487E-04  0.9728E-04
  0.3277E-04  -.1773E-04  -.6977E-01  -.2250E+00  -.1516E-01
  0.4539E-02  -.5322E-02
  -.1489E-04  0.4722E-04  0.3683E-04  0.4847E-04  -.1508E-03
  0.1784E-03  0.9460E-04  0.1482E+00  0.4204E+00  0.3023E-01
  -.5835E-02  0.9698E-02
  -.3411E-04  0.6004E-04  0.8725E-04  0.8215E-04  -.3809E-04
  0.2491E-03  0.1506E-03  0.2066E+00  0.5594E+00  0.4269E-01
  -.7180E-02  0.9818E-02
  -.3949E-05  0.6662E-05  0.5849E-05  -.5861E-04  -.1091E-04
  0.3298E-04  0.1838E-04  0.1100E-01  0.2994E-01  0.2197E-02
  -.3131E-03  0.6103E-03
  0.9359E-06  -.2058E-04  -.1082E-04  0.1336E-03  0.6797E-03
  -.5715E-04  0.1410E-04  0.3388E-01  0.1365E+00  0.1136E-01
  -.2103E-02  0.2361E-02
  0.9395E-04  0.6035E-04  0.3510E-04  -.1526E-03  -.2228E-04
  0.3394E-04  -.4916E-04  -.2119E+00  -.6945E+00  -.4755E-01
  0.1692E-01  -.1847E-01
  -.1302E-03  0.1247E-03  0.1049E-03  0.2426E-03  -.3502E-04
  0.5855E-03  0.4636E-03  0.2617E+00  0.7976E+00  0.6146E-01
  -.1426E-01  0.1907E-01
  -.7507E-04  -.1353E-04  -.2286E-04  0.1191E-03  -.7125E-04
  0.1657E-03  -.9208E-05  -.1851E-03  -.4770E-03  -.3060E-04
  -.4339E-05  0.1681E-04
  -.1749E-04  -.3419E-04  -.6924E-04  -.1456E-03  -.4160E-04
  0.1808E-03  -.1022E-03  -.2407E-03  -.8826E-03  -.5949E-04
  0.3233E-04  -.9812E-05
  0.1099E-03  0.3869E-04  -.2745E-05  -.3933E-03  0.1718E-03
  0.5486E-04  -.9718E-04  -.2567E-03  -.2533E-03  -.1399E-05
  -.4762E-05  0.2898E-05
  0.5308E-03  0.7327E-03  -.5452E-04  -.1895E-03  0.3037E-03
  0.1052E-02  0.1081E-03  0.2643E-03  -.6234E-02  -.2287E-03
  0.1316E-03  0.1870E-03
  -.2008E-03  0.1743E-03  -.9781E-03  -.1979E-03  -.1781E-02
  -.1012E-02  0.3986E-03  -.3415E-03  -.9947E-03  -.2659E-03
  0.1442E-03  -.4279E-03
 
 
 
  0.4066E-19  0.1694E-20  0.5294E-21  0.0000E+00  0.0000E+00
  0.0000E+00  0.1694E-20  0.0000E+00  0.1388E-16  0.8674E-18
  -.4337E-18  0.4337E-18
  -.2541E-20  0.1931E-18  0.0000E+00  -.1016E-19  0.0000E+00
  0.4066E-19  0.1355E-19  0.0000E+00  0.0000E+00  0.0000E+00
  0.0000E+00  0.8674E-18
  0.1016E-19  0.0000E+00  -.8809E-19  -.3388E-19  0.6776E-20
  0.0000E+00  0.1355E-19  -.1388E-16  0.5551E-16  0.0000E+00
  -.4337E-18  -.8674E-18
  -.8470E-21  0.8470E-21  0.8470E-21  0.3049E-19  -.8470E-21
  0.0000E+00  -.1694E-20  -.8674E-18  0.0000E+00  -.2168E-18
  -.2711E-19  0.0000E+00
  0.9106E-20  -.1186E-19  0.2541E-20  0.1355E-19  -.5421E-19
  -.1016E-19  -.7623E-20  0.0000E+00  0.0000E+00  0.0000E+00
  0.2168E-18  0.0000E+00
  0.2711E-19  -.3388E-20  -.1016E-19  0.0000E+00  0.1525E-19
  -.1592E-18  0.1694E-19  0.0000E+00  0.0000E+00  -.3469E-17
  0.1735E-17  0.0000E+00
  -.2711E-19  0.0000E+00  0.6776E-20  -.2711E-19  0.1694E-19
  0.0000E+00  -.1084E-18  0.0000E+00  0.5551E-16  0.3469E-17
  0.0000E+00  -.1735E-17
  0.0000E+00  -.1694E-20  0.1694E-20  -.6776E-20  -.6776E-20
  0.1355E-19  0.7623E-20  -.1355E-19  0.2711E-19  0.3388E-19
  -.8470E-21  0.5082E-20
  -.3388E-20  -.3388E-20  0.0000E+00  0.1355E-19  -.3388E-20
  -.1355E-19  0.1355E-19  0.0000E+00  -.1084E-18  -.6776E-20
  0.0000E+00  0.0000E+00
  0.6776E-20  0.3388E-20  0.4235E-21  0.2711E-19  0.1355E-19
  0.0000E+00  0.0000E+00  0.0000E+00  0.2711E-18  0.5294E-21
  -.1694E-20  0.0000E+00
  -.5421E-19  0.5421E-19  0.0000E+00  -.1355E-19  -.8132E-19
  -.2168E-18  -.6099E-19  0.0000E+00  0.0000E+00  0.5421E-19
  -.5421E-19  0.0000E+00
  0.0000E+00  0.0000E+00  -.2168E-18  0.1355E-19  0.2168E-18
  0.0000E+00  0.2711E-19  0.1897E-18  0.0000E+00  0.0000E+00
  0.5421E-19  -.5421E-19

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,011

Re: Transition Density Matrix analysis (TRD1_2)

alpha and beta? or total (alpha+beta) and spin (alpha-beta)? Compare with the rassi.h5 file.

Bhumika

Member

Registered: 2024-02-06

Posts: 2

Re: Transition Density Matrix analysis (TRD1_2)

It is only alpha as it is a singlet. There are no rassi.h5 file printed with my version of openmolacs (22.06)