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Re: no spin-orbit splitting in Sn triplet 5s2 5p2?

Alex Granovsky
gran@classic.chem.msu.su


Hello,

your original input file is incorrect. I have attached fixed version.

Kind regards,
Alex Granovsky


On Fri Jun 9 '17 6:30pm, David Shobe wrote
------------------------------------------
>I'm still having trouble doing a spin-orbit calculation.  This is for tin atom in 3P = 5s2 5p2 configuration.  There should be 3P0, 3P1, and 3P2 states with *different* energies, but that is not what Firefly calculates.

>Regards, and thanks for any help,
>--David Shobe

>Input attached; last lines of output below.

>          ------------------------
>          GUGA-CI INTEGRAL SORTING
>          ------------------------

>     30021 WORDS NEEDED TO SORT             29 GUGA INTEGRALS IN MEMORY
>   1000000 WORDS ARE AVAILABLE
> CHOOSING IN-MEMORY SORTING...
> IN CORE ALGORITHM SORTED              6 NON-ZERO 1E- INTEGRALS
> IN CORE ALGORITHM SORTED              9 NON-ZERO 2E- INTEGRALS
> ...... END OF INTEGRAL SORTING ......

> CPU        TIME:   STEP =      0.02 ,  TOTAL =        1.7 SECONDS (    0.0 MIN)
> WALL CLOCK TIME:   STEP =      0.01 ,  TOTAL =        1.8 SECONDS (    0.0 MIN)
> CPU UTILIZATION:   STEP =    135.89° TOTAL =      96.75SCP> -------------------------     ---------------------------------------
> ENERGY MATRIX CALCULATION     WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE
> -------------------------     ---------------------------------------

> COMPUTING THE HAMILTONIAN FOR THE         3 CSF-S...

>          13 IS THE TOTAL NUMBER OF GENERATED LOOPS
>          13 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM
>           0 WERE CREATED IMPLICITLY

>           7 IS THE TOTAL NUMBER OF PROCESSED LOOPS
>           7     DIAGONAL LOOPS ARE STORED ON WORK15 IN       1 BUFFERS OF   7500 ELEMENTS.
>           0 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN       1 BUFFERS OF   7500 ELEMENTS.
> ...... END OF ENERGY MATRIX CALCULATION ......

> CPU        TIME:   STEP =      0.00 ,  TOTAL =        1.7 SECONDS (    0.0 MIN)
> WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =        1.8 SECONDS (    0.0 MIN)
> CPU UTILIZATION:   STEP =      0.00° TOTAL =      96.49SCP>          -----------------------------------------
>          DAVIDSON METHOD CI-MATRIX DIAGONALIZATION
>            PROGRAM WRITTEN BY ALEX A. GRANOVSKY
>          -----------------------------------------
> NUMBER OF STATES REQUESTED =     3
> MAX. NUMB. OF EXPAN. VEC   =    30
> MAX. NUMB. IMPROVED STATES =     3
> MAX. NUMB. OF ITERATIONS   =    50
> CONVERGENCE CRITERION      =    1.0E-05

> CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY
> NUMBER OF WORDS AVAILABLE =    1000000
> NUMBER OF WORDS USED      =      19761
> ENERGY MATRIX BUFFER SIZE =       7500

>     3 LOWEST DIAGONAL ELEMENTS OF HAMILTONIAN ARE
>   -213.3348888 (CSF        2)   -213.3348888 (CSF        1)   -213.3348888 (CSF        3)

> SOLUTION FOUND WITH DIRECT METHOD

> STATE #    1  ENERGY =    -213.334888839

>      CSF      COEF    OCCUPANCY (IGNORING CORE)
>      ---      ----    --------- --------- -----
>        2    1.000000  101

> STATE #    2  ENERGY =    -213.334888839

>      CSF      COEF    OCCUPANCY (IGNORING CORE)
>      ---      ----    --------- --------- -----
>        1    1.000000  110

> STATE #    3  ENERGY =    -213.334888839

>      CSF      COEF    OCCUPANCY (IGNORING CORE)
>      ---      ----    --------- --------- -----
>        3    1.000000  011
> ...... END OF CI-MATRIX DIAGONALIZATION ......

> CPU        TIME:   STEP =      0.00 ,  TOTAL =        1.7 SECONDS (    0.0 MIN)
> WALL CLOCK TIME:   STEP =      0.04 ,  TOTAL =        1.8 SECONDS (    0.0 MIN)
> CPU UTILIZATION:   STEP =      0.00° TOTAL =      94.45SCP>     -----------------------
>     STORING CSF INFORMATION
>     -----------------------

> READING DRT FILE
> TITLE=CIDRT1   8:44:21  8-JUN-2017                                                    
> NUMBER OF CONFIGURATIONS =          3

> READING CI VECTOR FILE
> DRT TITLE=CIDRT1   8:44:21  8-JUN-2017                                                    
>     3 STATES WERE COMPUTED, NUMBER OF WALKS=         3

> STORING CSF AND CI COEF. INFORMATION FOR    1 STATES ON FILE  17.
>     ENERGIES ARE ...
>    -213.3348888
> ...... DONE STORING CSF INFORMATION ......

> CPU        TIME:   STEP =      0.00 ,  TOTAL =        1.7 SECONDS (    0.0 MIN)
> WALL CLOCK TIME:   STEP =      0.01 ,  TOTAL =        1.8 SECONDS (    0.0 MIN)
> CPU UTILIZATION:   STEP =      0.00° TOTAL =      93.90SCP>     REFERENCE STATE IS SET TO    1 IN THE DRT (i.e. CI) #  1 (  1001).
>
>
>     -----------------------------------------
>     NUMBERS OF STATES WHICH WILL BE INCLUDED
>     IN THE FOLLOWING SPIN-ORBIT CALCULATIONS:
>     -----------------------------------------
>     ENERGY TOLERANCE = 100.0000000000 HARTREE

>     CI #  1, DRT GROUP NAME: CIDRT1 , NUMBER OR ROOTS TO INCLUDE:   1

>     ----------------------------------------
>     ONE ELECTRON SPIN-ORBIT ATOMIC INTEGRALS
>     ----------------------------------------
>     EFFECTIVE CHARGES :  5500.000

> ...... DONE WITH SPIN-ORBIT INTEGRALS ......

> CPU        TIME:   STEP =      0.06 ,  TOTAL =        1.8 SECONDS (    0.0 MIN)
> WALL CLOCK TIME:   STEP =      0.08 ,  TOTAL =        1.9 SECONDS (    0.0 MIN)
> CPU UTILIZATION:   STEP =     79.62° TOTAL =      93.32SCP>     368766 WORDS OF MEMORY ARE REQUIRED

> STARTING COMPUTATIONS OF SPIN-ORBIT COUPLINGS...

> (Note: if computed, diagonal dipole moments omit nuclear contribution)
>
>
> >>> DIMENSION OF HSO MATRIX =         3
>     LARGEST NUMBER OF WALKS =         3
>
>
> ***** STARTING DIAGONALIZATION OF HSO MATRIX *****

> (Note: compressed labels of CI states below are: (CI #)*1000 + root #)
>
>
>     946850 WORDS OF MEMORY ARE REQUIRED

> REFERENCE ENERGY IS SET TO         0.0000000000 HARTREE

> ADIABATIC STATES (CM-1 UNITS):
>             0.000          0.000          0.000

> COMPOSITION OF SPIN-MIXED STATES:

> STATE  1: RELATIVE E=          0.000 CM-1; WEIGHT = 1.000  1001
>          1
>         1.0000

> STATE  2: RELATIVE E=          0.000 CM-1; WEIGHT = 1.000  1001
>          1
>         1.0000

> STATE  3: RELATIVE E=          0.000 CM-1; WEIGHT = 1.000  1001
>          1
>         1.0000

> ENERGIES OF SPIN-MIXED STATES (CM-1 UNITS):
>      1 (  1001)     2 (  1001)     3 (  1001)
>           0.000          0.000          0.000
> ...... END OF HSO DIAGONALIZATION ......

> CPU        TIME:   STEP =      0.00 ,  TOTAL =        1.8 SECONDS (    0.0 MIN)
> WALL CLOCK TIME:   STEP =      0.07 ,  TOTAL =        2.0 SECONDS (    0.0 MIN)
> CPU UTILIZATION:   STEP =      0.00° TOTAL =      90.18SCP> ...... DONE WITH SPIN-ORBIT COUPLING ......

> CPU        TIME:   STEP =      0.02 ,  TOTAL =        1.8 SECONDS (    0.0 MIN)
> WALL CLOCK TIME:   STEP =      0.02 ,  TOTAL =        2.0 SECONDS (    0.0 MIN)
> CPU UTILIZATION:   STEP =     88.58° TOTAL =      90.17SCP>                         I/O STATISTICS:
> DATA READ TOTAL =        3.504 MB,  DATA WRITTEN TOTAL =        2.488 MB

>      946850 WORDS OF    DYNAMIC MEMORY USED
>      644955 BYTES OF    HEAP MEMORY    USED,      271593 BYTES REMAIN IN USE
> EXECUTION OF FIREFLY TERMINATED NORMALLY  8:44:21  8-JUN-2017    

>

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