| Input - allgemein |
Input
!
! H2-Molekuel, CI, S1
!
$CONTRL SCFTYP=RHF MULT=1 RUNTYP=OPTIMIZE COORD=ZMT CITYP=GUGA $END
$SYSTEM TIMLIM=10 MEMORY=1000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$CIDRT GROUP=C1 IEXCIT=1 NFZC=0 NDOC=1 NVAL=1 $END
$GUGDIA NSTATE=2 $END
$GUGDM IROOT=2 NFLGDM(2)=1 $END
$GUGDM2 WSTATE(1)=0.0,1.0 $END
$GUESS GUESS=HUCKEL $END
$DATA
H2-Molekuel, CI, S1
DNH 4
H
H 1 R
R 0.74
$END
Output
Als Erstes erfolgt ein SCF-Rechnung:
-------------------
RHF SCF CALCULATION
-------------------
NUCLEAR ENERGY = 0.7151043909
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F
DENSITY CONV= 1.00E-06
MEMORY REQUIRED FOR RHF STEP= 7553 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 0 -1.125372198 -1.125372198 0.000000000 0.000000000
2 1 0 -1.125372198 0.000000000 0.000000000 0.000000000
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL ENERGY IS -1.1253721975 AFTER 2 ITERATIONS
------------
EIGENVECTORS
------------
1 2
-0.5829
0.6679
A1G A2U
1 H 1 S 0.548866 1.212198
2 H 2 S 0.548866 -1.212198
...... END OF RHF CALCULATION ......
------------------------------
properties for the RHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -2.5151758079
TWO ELECTRON ENERGY = 0.6746992196
NUCLEAR REPULSION ENERGY = 0.7151043909
------------------
TOTAL ENERGY = -1.1253721975
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.6746992196
NUCLEUS-ELECTRON POTENTIAL ENERGY = -3.7244918877
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.7151043909
------------------
TOTAL POTENTIAL ENERGY = -2.3346882772
TOTAL KINETIC ENERGY = 1.2093160797
VIRIAL RATIO (V/T) = 1.9305856561
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1
2.000000
1 1.000000
2 1.000000
----- POPULATIONS IN EACH AO -----
MULLIKEN
LOWDIN
1 H 1 S 1.00000 1.00000
2 H 2 S 1.00000 1.00000
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1
2
1 0.6025074
2 0.3974926 0.6025074
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP.
CHARGE
1 H 1.000000 0.000000 1.000000
0.000000
2 H 1.000000 0.000000 1.000000
0.000000
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND
ATOM PAIR DIST ORDER
1 2 0.740 1.000
TOTAL
BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 1.000 1.000
0.000
2 H 1.000 1.000
0.000
Es folgt die CI-Rechnung:
GUGA CI RUN OPTIONS NRNFG NPFLG
-------------------------------------
-DRT- TABLE 1
0
TRANSFORMATION 1
0
ENERGY MATRIX 1
0
DIAGONALIZATION 1 0
1E-DENSITY MATRIX 1 0
2E-DENSITY MATRIX 1 0
LAGRANGIAN MATRIX 1 0
----------------------- ----------------------------
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= 1 NWORD = 180018
-CORE- -INTERNAL- -EXTERNAL-
NFZC= 0 NDOC= 1 NEXT= 0
NMCC= 0 NAOS= 0 NFZV= 0
NBOS= 0
NALP= 0
NVAL= 1
THE MAXIMUM ELECTRON EXCITATION WILL BE 1
Variante: IEXCIT=2
SYMMETRIES FOR THE 0 CORE, 2 ACTIVE, 0 EXTERNAL MO-S ARE
ACTIVE= A A
DOC 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 4 ROWS.
THE WAVEFUNCTION CONTAINS 2 WALKS (CSF-S).
TOTAL NUMBER OF INTEGRALS = 9
NUMBER OF INTEGRALS/GROUP = 9
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 ......
------------------------
GUGA-CI INTEGRAL SORTING
------------------------
30010 WORDS NEEDED TO SORT 9 GUGA INTEGRALS IN MEMORY
991850 WORDS ARE AVAILABLE
CHOOSING IN-MEMORY SORTING...
IN CORE ALGORITHM SORTED 3 NON-ZERO 1E- INTEGRALS
IN CORE ALGORITHM SORTED 4 NON-ZERO 2E- INTEGRALS
...... END OF INTEGRAL SORTING ......
------------------------- ---------------------------------------
ENERGY MATRIX CALCULATION WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE
------------------------- ---------------------------------------
COMPUTING THE HAMILTONIAN FOR THE 2 CSF-S...
5 IS THE TOTAL NUMBER OF GENERATED LOOPS
5 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM
0 WERE CREATED IMPLICITLY
4 IS THE TOTAL NUMBER OF PROCESSED LOOPS
4 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 ......
-----------------------------------------
DAVIDSON METHOD CI-MATRIX DIAGONALIZATION
WRITTEN BY STEVE ELBERT
-----------------------------------------
NUMBER OF STATES REQUESTED = 2
MAX. NUMB. OF EXPAN. VEC = 30
MAX. NUMB. IMPROVED STATES = 2
MAX. NUMB. OF ITERATIONS = 50
CONVERGENCE CRITERION = 1.0E-05
CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY
NUMBER OF WORDS AVAILABLE = 991850
NUMBER OF WORDS USED = 19712
ENERGY MATRIX BUFFER SIZE = 7500
THE 2 LOWEST DIAGONAL ELEMENTS OF THE HAMILTONIAN ARE
-1.1253722 (CSF 1) -0.1759310 (CSF 2)
SOLUTION FOUND WITH DIRECT METHOD
STATE # 1 ENERGY = -1.125372198
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 1.000000
20
STATE # 2 ENERGY = -0.175930966
CSF COEF OCCUPANCY (IGNORING
CORE)
--- ---- --------- ---------
-----
2 1.000000
11
...... END OF CI-MATRIX DIAGONALIZATION ......
--------------------------------------
CI DENSITY MATRIX AND NATURAL ORBITALS
--------------------------------------
NFLGDM= 1 1
NWORD= 0 IROOT= 2 IBLOCK= 0
THE ENERGY OF STATE -IROOT- IS -0.1759309656
NUMBER OF STATES = 2
NUMBER OF CONFIGURATIONS = 2
NUMBER OF 1E-LOOPS = 4
CI EIGENSTATE 1 TOTAL ENERGY = -1.1253721975
NATURAL ORBITALS IN ATOMIC ORBITAL BASIS
----------------------------------------
1 2
2.0000
0.0000
1 H 1 S 0.548866 1.212198
2 H 2 S 0.548866 -1.212198
NUMBER OF 1E-LOOPS = 4
CI EIGENSTATE 2 TOTAL ENERGY = -0.1759309656
NATURAL ORBITALS IN ATOMIC ORBITAL BASIS
----------------------------------------
1 2
1.0000
1.0000
1 H 1 S 0.548866 1.212198
2 H 2 S 0.548866 -1.212198
PROPERTIES WILL BE COMPUTED FOR ROOT 2
...... END OF DENSITY MATRIX CALCULATION ......
-------------------------------------
2-PARTICLE DENSITY MATRIX CALCULATION
-------------------------------------
2 BODY DENSITY IS AN AVERAGE OF 1 STATE(S).
STATE WEIGHT ENERGY
2 1.000000 -0.1759309656
5 -DM2- LOOPS WERE GENERATED
5 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM
0 WERE CREATED IMPLICITLY
1 RECORDS OF LENGTH 20000 WRITTEN TO FILE 15
...... END OF 2-PARTICLE DENSITY MATRIX CALCULATION ......
-----------------------------
properties for the CI density
-----------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -1.7369173283
TWO ELECTRON ENERGY = 0.8458819718
NUCLEAR REPULSION ENERGY = 0.7151043909
------------------
TOTAL ENERGY = -0.1759309656
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.8458819718
NUCLEUS-ELECTRON POTENTIAL ENERGY = -3.9093770645
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.7151043909
------------------
TOTAL POTENTIAL ENERGY = -2.3483907018
TOTAL KINETIC ENERGY = 2.1724597362
VIRIAL RATIO (V/T) = 1.0809823826
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2
1.000000 1.000000
1 0.500000 0.500000
2 0.500000 0.500000
WARNING! CI POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS.
IGNORE THE ABOVE DATA FOR CI FUNCTIONS WHICH ARE NOT OF -FORS- TYPE.
THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY CI WAVEFUNCTION.
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 1.00000 1.00000
2 H 2 S 1.00000 1.00000
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2
1 1.7706780
2 -0.7706780 1.7706780
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 1.000000 0.000000 1.000000 0.000000
2 H 1.000000 0.000000 1.000000 0.000000
Es folgt die Geometrie-Optimierung:
STATE # 1 ENERGY = -0.919086967
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 1.000000 20
STATE # 2 ENERGY = -0.440318764
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
2 1.000000 11
...... END OF CI-MATRIX DIAGONALIZATION ......
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
H2-Molekuel, CI
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X
Y Z
------------------------------------------------------------
H 1.0 0.0000000000 0.0000000000
-0.7497445227
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X
Y Z
------------------------------------------------------------
H 1.0 0.0000000000 0.0000000000
0.7497445227
H 1.0 0.0000000000 0.0000000000
-0.7497445227
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
H
H 1 1.4994890
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
H
H
1 H 0.0000000 1.4994890 *
2 H 1.4994890 * 0.0000000
* ... LESS THAN 3.000
NUCLEAR ENERGY = 0.3529050452
ELECTRONIC ENERGY = -1.2719920124
TOTAL ENERGY = -0.9190869673
------------------
MOLECULAR ORBITALS
------------------
1 2
-0.3597
0.2197
A1G A2U
1 H 1 S 0.630684 0.820352
2 H 2 S 0.630684 -0.820352
------------------------------
properties for the RHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -1.8246538043
TWO ELECTRON ENERGY = 0.5526617919
NUCLEAR REPULSION ENERGY = 0.3529050452
------------------
TOTAL ENERGY = -0.9190869673
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.5526617919
NUCLEUS-ELECTRON POTENTIAL ENERGY = -3.0619494870
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.3529050452
------------------
TOTAL POTENTIAL ENERGY = -2.1563826500
TOTAL KINETIC ENERGY = 1.2372956827
VIRIAL RATIO (V/T) = 1.7428191823
-----------------------------
properties for the CI density
-----------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -1.5829299860
TWO ELECTRON ENERGY = 0.7897061763
NUCLEAR REPULSION ENERGY = 0.3529050452
------------------
TOTAL ENERGY = -0.4403187645
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.7897061763
NUCLEUS-ELECTRON POTENTIAL ENERGY = -3.2236739573
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.3529050452
------------------
TOTAL POTENTIAL ENERGY = -2.0810627358
TOTAL KINETIC ENERGY = 1.6407439713
VIRIAL RATIO (V/T) = 1.2683653100
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1
2
1.000000 1.000000
1 0.500000 0.500000
2 0.500000 0.500000
Variante mit IEXCIT=2:
THE 3 LOWEST DIAGONAL ELEMENTS OF THE HAMILTONIAN
ARE
-0.9190870 (CSF 1) -0.4403188 (CSF 2) -0.4039421 (CSF 3)
RESTARTING WITH PREVIOUS CI EIGENVECTORS...
STATE # 1 ENERGY = -1.006643272 mit IEXCIT=1:
-0.919086967
Das ist die Energie des Grundzustandes bei der Gleichgewichtsgeometrie des
angeregten Zustandes!
CSF COEF OCCUPANCY (IGNORING
CORE)
--- ---- ---------
--------- -----
1 0.934427
20
3 -0.356154
02
Nur hier tritt eine Veränderung
auf. Der doppelt-angeregte Zustand mischt nur mit dem Grundzustand!
STATE # 2 ENERGY = -0.440318764
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
2 1.000000 11
RENORMALIZED DAVIDSON CORRECTION FOR 1-REFERENCE CI.
C0SQ= 0.873154 EREF= -0.919087 E-E(REF)= 0.087556 E(Q)= 0.012720
GIVES A E(SD+Q) ESTIMATE OF -1.0193628545
...... END OF CI-MATRIX DIAGONALIZATION ......
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