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H2, 6-311G, NVAL=4
TOTAL NUMBER OF BASIS FUNCTIONS = 6
-------------------
RHF SCF CALCULATION
-------------------
FINAL ENERGY IS -1.1280332035 AFTER 7 ITERATIONS
------------
EIGENVECTORS (zum Vergleich CI natural orbitals)
------------
1 2 3 4 5
-0.5977 0.1697 0.3056 0.6540 2.4062
A1G A2U A1G A2U A1G
1 H 1 S 0.192724 0.080247 -0.049761 -0.088485 -1.081254
2 H 1 S 0.295119 -0.040911 -0.709502 -1.750985 1.217299
3 H 1 S 0.126017 2.291587 0.846980 2.212177 -0.486589
4 H 2 S 0.192724 -0.080247 -0.049761 0.088485 -1.081254
5 H 2 S 0.295119 0.040911 -0.709502 1.750985 1.217299
6 H 2 S 0.126017 -2.291587 0.846980 -2.212177 -0.486589
6
2.7569
A2U
1 H 1 S -1.132096
2 H 1 S 1.800100
3 H 1 S -1.201279
4 H 2 S 1.132096
5 H 2 S -1.800100
6 H 2 S 1.201279
...... END OF RHF CALCULATION ......
----------------------- ----------------------------
GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE
----------------------- ----------------------------
GROUP=C1 NPRT= 0
FORS= F INTACT= F
FOCI= F MXNINT= 20000
SOCI= F MXNEME= 7500
IEXCIT= 2 NWORD = 180018
-CORE- -INTERNAL- -EXTERNAL-
NFZC= 0 NDOC= 1 NEXT= 0
NMCC= 0 NAOS= 0 NFZV= 0
NBOS= 0
NALP= 0
NVAL= 3
THE MAXIMUM ELECTRON EXCITATION WILL BE 2
SYMMETRIES FOR THE 0 CORE, 4 ACTIVE, 0 EXTERNAL MO-S ARE
ACTIVE= A A A A
DOC VAL VAL VAL
MOLECULAR CHARGE = 0
NUMBER OF ALPHA ELECTRONS = 1
NUMBER OF BETA ELECTRONS = 1
THE ELECTRONIC STATE IS 1-A
THE DISTINCT ROW TABLE HAS 11 ROWS.
THE WAVEFUNCTION CONTAINS 10 WALKS (CSF-S).
TOTAL NUMBER OF INTEGRALS = 73
NUMBER OF INTEGRALS/GROUP = 73
NUMBER OF INTEGRAL GROUPS = 1
MAXIMUM RECORD SIZES ARE 200 FOR UNIT 11 22 FOR UNIT 12
15001 FOR UNIT 15 22501 FOR UNIT 16
...... END OF -DRT- GENERATION ......
CPU TIME: STEP = 0.05 , TOTAL = 1.4 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.05 , TOTAL = 1.4 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
------------------------- ---------------------------------------
ENERGY MATRIX CALCULATION WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE
------------------------- ---------------------------------------
COMPUTING THE HAMILTONIAN FOR THE 10 CSF-S...
71 IS THE TOTAL NUMBER OF GENERATED LOOPS
71 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM
0 WERE CREATED IMPLICITLY
41 IS THE TOTAL NUMBER OF PROCESSED LOOPS
16 DIAGONAL LOOPS ARE STORED ON WORK15 IN 1 BUFFERS OF 7500 ELEMENTS.
25 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN 1 BUFFERS OF 7500 ELEMENTS.
...... END OF ENERGY MATRIX CALCULATION ......
CPU TIME: STEP = 0.06 , TOTAL = 1.6 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.06 , TOTAL = 1.6 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
-----------------------------------------
DAVIDSON METHOD CI-MATRIX DIAGONALIZATION
WRITTEN BY STEVE ELBERT
-----------------------------------------
NUMBER OF STATES REQUESTED = 4
MAX. NUMB. OF EXPAN. VEC = 30
MAX. NUMB. IMPROVED STATES = 4
MAX. NUMB. OF ITERATIONS = 50
CONVERGENCE CRITERION = 1.0E-05
CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY
NUMBER OF WORDS AVAILABLE = 4991874
NUMBER OF WORDS USED = 19896
ENERGY MATRIX BUFFER SIZE = 7500
THE 8 LOWEST DIAGONAL ELEMENTS OF THE HAMILTONIAN ARE
-1.1280332 (CSF 1) -0.6176722 (CSF 7) -0.4802774 (CSF 4)
-0.1716232 (CSF 2) 0.0637391 (CSF 10) 0.1881936 (CSF 9)
0.2636955 (CSF 6) 0.3686563 (CSF 8)
SOLUTION FOUND WITH DIRECT METHOD
STATE # 1 ENERGY = -1.144933058 RHF: -1.1280332035
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.993770 2000
3 -0.062066 0002
8 0.070840 0101
STATE # 2 ENERGY = -0.639566165
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
7 0.987005 1100
9 -0.160676 0110
STATE # 3 ENERGY = -0.510657706
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
3 0.055264 0002
4 0.981517 1010
6 -0.177484 0020
STATE # 4 ENERGY = -0.183476451
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
2 0.982972 1001
9 -0.178951 0110
RENORMALIZED DAVIDSON CORRECTION FOR 1-REFERENCE CI.
C0SQ= 0.987578 EREF= -1.128033 E-E(REF)= 0.016900 E(Q)= 0.000213
GIVES A E(SD+Q) ESTIMATE OF -1.1451456248
...... END OF CI-MATRIX DIAGONALIZATION ......
CI EIGENSTATE 1 TOTAL ENERGY = -1.1449330579
NATURAL ORBITALS IN ATOMIC ORBITAL BASIS (zum Vergleich RHF-Eigenvektoren)
----------------------------------------
1 2 3 4
1.9752 0.0220 0.0028 0.0000
1 H 1 S 0.192617 0.119398 -0.050173 0.003647
2 H 1 S 0.293601 1.305803 -0.710132 -1.167261
3 H 1 S 0.127828 -0.196372 0.846709 3.179078
4 H 2 S 0.192617 -0.119398 -0.050173 -0.003647
5 H 2 S 0.293601 -1.305803 -0.710132 1.167261
6 H 2 S 0.127828 0.196372 0.846709 -3.179078
Für den Grundzustand spielt MO4 keine Rolle mehr
CI EIGENSTATE 2 TOTAL ENERGY = -0.6395661654
NATURAL ORBITALS IN ATOMIC ORBITAL BASIS
----------------------------------------
1 2 3 4
1.0000 1.0000 0.0000 0.0000
1 H 1 S 0.080388 -0.198215 -0.018148 0.088358
2 H 1 S -0.038132 -0.405286 -0.652865 1.751047
3 H 1 S 2.288073 0.011711 0.856224 -2.215811
4 H 2 S -0.080388 -0.198215 -0.018148 -0.088358
5 H 2 S 0.038132 -0.405286 -0.652865 -1.751047
6 H 2 S -2.288073 0.011711 0.856224 2.215811
Für den ersten angeregten Zustand spielen nur die ersten beiden MO's eine Rolle
PROPERTIES WILL BE COMPUTED FOR ROOT 2
...... END OF DENSITY MATRIX CALCULATION ......
CPU TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
-----------------------------
properties for the CI density
-----------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -1.7486658027
TWO ELECTRON ENERGY = 0.3883264629
NUCLEAR REPULSION ENERGY = 0.7207731745
------------------
TOTAL ENERGY = -0.6395661654
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.3883264629
NUCLEUS-ELECTRON POTENTIAL ENERGY = -2.7093018208
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.7207731745
------------------
TOTAL POTENTIAL ENERGY = -1.6002021834
TOTAL KINETIC ENERGY = 0.9606360181
VIRIAL RATIO (V/T) = 1.6657736680
Mit der maximal möglichen Anzahl unbesetzter MO’s (NVAL=5)
STATE # 1 ENERGY = -1.153402058
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.992534 200000
10 -0.063316 000200
19 0.071161 010100
STATE # 2 ENERGY = -0.646940607
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
16 0.984276 110000
20 -0.168321 011000
STATE # 3 ENERGY = -0.518530294
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
10 0.057948 000200
11 0.978600 101000
15 -0.185573 002000
STATE # 4 ENERGY = -0.193047632
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
7 0.978418 100100
20 -0.190660 011000
STATE # 5 ENERGY = -0.067908085
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.072253 200000
15 -0.096346 002000
17 -0.062364 010001
19 -0.481113 010100
21 0.865407 020000
STATE # 6 ENERGY = 0.103667073
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
2 -0.060726 100001
7 0.190573 100100
14 -0.506513 001100
16 0.144435 110000
20 0.823292 011000
CI EIGENSTATE 1 TOTAL ENERGY = -1.1534020576
NATURAL ORBITALS IN ATOMIC ORBITAL BASIS
----------------------------------------
1 2 3 4 5
1.9703 0.0246 0.0047 0.0002 0.0001
1 H 1 S 0.197420 0.375356 -0.558148 -0.966906 -0.926405
2 H 1 S 0.291376 0.876988 -0.042734 1.358875 1.409106
3 H 1 S 0.126370 0.034396 0.513333 0.265724 -0.830991
4 H 2 S 0.197420 -0.375356 -0.558148 0.966906 -0.926405
5 H 2 S 0.291376 -0.876988 -0.042734 -1.358875 1.409106
6 H 2 S 0.126370 -0.034396 0.513333 -0.265724 -0.830991
6
0.0000
1 H 1 S 0.469160
2 H 1 S -1.921544
3 H 1 S 3.393579
4 H 2 S -0.469160
5 H 2 S 1.921544
6 H 2 S -3.393579
NUMBER OF 1E-LOOPS = 86
CI EIGENSTATE 2 TOTAL ENERGY = -0.6469406072
NATURAL ORBITALS IN ATOMIC ORBITAL BASIS
----------------------------------------
1 2 3 4 5
0.9998 0.9998 0.0002 0.0002 0.0000
1 H 1 S 0.058965 0.250068 0.983188 -1.011485 0.570768
2 H 1 S -0.004395 0.351618 -0.487975 0.938666 -2.463705
3 H 1 S 2.265327 0.004740 -0.233547 -0.164499 2.530202
4 H 2 S -0.058965 0.250068 -0.983188 -1.011485 -0.570768
5 H 2 S 0.004395 0.351618 0.487975 0.938666 2.463705
6 H 2 S -2.265327 0.004740 0.233547 -0.164499 -2.530202
6
0.0000
1 H 1 S 0.350848
2 H 1 S -1.033236
3 H 1 S 0.971052
4 H 2 S 0.350848
5 H 2 S -1.033236
6 H 2 S 0.971052
PROPERTIES WILL BE COMPUTED FOR ROOT 2
...... END OF DENSITY MATRIX CALCULATION ......
CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
-----------------------------
properties for the CI density
-----------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -1.7527831598
TWO ELECTRON ENERGY = 0.3850693782
NUCLEAR REPULSION ENERGY = 0.7207731745
------------------
TOTAL ENERGY = -0.6469406072
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.3850693782
NUCLEUS-ELECTRON POTENTIAL ENERGY = -2.7891539882
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.7207731745
------------------
TOTAL POTENTIAL ENERGY = -1.6833114355
TOTAL KINETIC ENERGY = 1.0363708283
VIRIAL RATIO (V/T) = 1.6242366048
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