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

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

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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