## Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

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

David Shobe
avidshobe@yahoo.com

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
-----------------------

TITLE=CIDRT1   8:44:21  8-JUN-2017
NUMBER OF CONFIGURATIONS =          3

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

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

 This message contains the 37 kb attachment [ Sn_so.inp ] text/plain

Fri Jun 9 '17 6:30pm