| Arbeiten mit GAMESS |
Input
!
! He+-Atom
!
$CONTRL SCFTYP=ROHF MULT=2 ICHARG=1
RUNTYP=ENERGY COORD=CART $END
$SYSTEM TIMLIM=1000 MEMORY=100000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
He+-Atom
C1
He 2.0 0.00000 0.00000 0.00000
$END
Output
--------------------
ROHF SCF CALCULATION
--------------------
NUCLEAR ENERGY = 0.0000000000
MAXIT = 30 NPUNCH= 2 MULT= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=F
DENSITY CONV= 1.00E-05
ROHF CANONICALIZATION PARAMETERS
C-C O-O V-V
ALPHA -0.5000 0.5000 1.5000
BETA 1.5000 0.5000 -0.5000
MEMORY REQUIRED FOR UHF/ROHF STEP= 8032 WORDS.
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 -1.951270040 -1.951270040 0.000000000 0.000000000
2 1 -1.951270040 0.000000000 0.000000000 0.000000000
-----------------
DENSITY CONVERGED
-----------------
FINAL ENERGY IS -1.9512700397 AFTER 2 ITERATIONS
--------------------
SPIN SZ = 0.500
S-SQUARED = 0.750
--------------------
------------
EIGENVECTORS
------------
1
-1.9513
A
1 HE 1 S 1.000000
...... END OF ROHF CALCULATION ......
-------------------------------
properties for the ROHF density
-------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -1.9512700397
TWO ELECTRON ENERGY = 0.0000000000
NUCLEAR REPULSION ENERGY = 0.0000000000
------------------
TOTAL ENERGY = -1.9512700397
Im 1-Elektronen-System ist natürlich die AO-Energie, die
ONE ELECTRON ENERGY und die TOTAL ENERGY identisch. Sie müsste -2 h sein
(exakte Lösung der Schrödinger-Gleichung).
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.0000000000
NUCLEUS-ELECTRON POTENTIAL ENERGY = -3.3788039412
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.0000000000
------------------
TOTAL POTENTIAL ENERGY = -3.3788039412
TOTAL KINETIC ENERGY = 1.4275339014
VIRIAL RATIO (V/T) = 2.3668817516
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1
1.000000
1 1.000000
ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 HE 1.000000 1.000000
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 HE 1 S 1.00000 1.00000
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1
1 1.0000000
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 HE 1.000000 1.000000 1.000000 1.000000
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 HE 1.000 0.000 1.000
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------
1 HE 2.0 1.3564715
Input (nur Änderung)
Output
-----------------
DENSITY CONVERGED
-----------------
FINAL ENERGY IS -1.9981392413 AFTER 7 ITERATIONS
--------------------
SPIN SZ = 0.500
S-SQUARED = 0.750
--------------------
------------
EIGENVECTORS
------------
1 2 3 4 5
-1.9981 -0.0233 -0.0233 -0.0233 0.2072
A A A A A
1 HE 1 S 0.336685 0.000000 0.000000 0.000000 -0.146063
2 HE 1 S 0.615888 0.000000 0.000000 0.000000 -0.984777
3 HE 1 S 0.170822 0.000000 0.000000 0.000000 1.447120
4 HE 1 X 0.000000 0.019028 0.002949 0.017934 0.000000
5 HE 1 Y 0.000000 -0.017996 -0.000575 0.019189 0.000000
6 HE 1 Z 0.000000 -0.002543 0.026141 -0.001601 0.000000
7 HE 1 X 0.000000 0.023135 0.003586 0.021805 0.000000
8 HE 1 Y 0.000000 -0.021880 -0.000699 0.023330 0.000000
9 HE 1 Z 0.000000 -0.003091 0.031784 -0.001947 0.000000
10 HE 1 X 0.000000 0.706212 0.109463 0.665601 0.000000
11 HE 1 Y 0.000000 -0.667909 -0.021336 0.712169 0.000000
12 HE 1 Z 0.000000 -0.094365 0.970209 -0.059435 0.000000
6 7 8 9 10
1.2027 1.2027 1.2027 5.2209 7.0382
A A A A A
1 HE 1 S 0.000000 0.000000 0.000000 -1.427782 0.000000
2 HE 1 S 0.000000 0.000000 0.000000 1.762396 0.000000
3 HE 1 S 0.000000 0.000000 0.000000 -0.747301 0.000000
4 HE 1 X -0.025693 -0.000736 -0.005245 0.000000 0.008706
5 HE 1 Y 0.005214 0.001066 -0.025688 0.000000 -0.111961
6 HE 1 Z 0.000934 -0.026201 -0.000898 0.000000 1.257978
7 HE 1 X 1.211736 0.034713 0.247390 0.000000 -0.006119
8 HE 1 Y -0.245900 -0.050288 1.211493 0.000000 0.078696
9 HE 1 Z -0.044047 1.235710 0.042353 0.000000 -0.884220
10 HE 1 X -0.730263 -0.020920 -0.149092 0.000000 0.002031
11 HE 1 Y 0.148194 0.030307 -0.730117 0.000000 -0.026119
12 HE 1 Z 0.026545 -0.744711 -0.025524 0.000000 0.293465
11 12
7.0382 7.0382
A A
1 HE 1 S 0.000000 0.000000
2 HE 1 S 0.000000 0.000000
3 HE 1 S 0.000000 0.000000
4 HE 1 X -0.732268 1.028993
5 HE 1 Y 1.024519 0.730031
6 HE 1 Z 0.096251 0.057852
7 HE 1 X 0.514704 -0.723269
8 HE 1 Y -0.720124 -0.513132
9 HE 1 Z -0.067654 -0.040664
10 HE 1 X -0.170826 0.240047
11 HE 1 Y 0.239003 0.170304
12 HE 1 Z 0.022454 0.013496
...... END OF ROHF CALCULATION ......
CPU TIME: STEP = 0.05 , TOTAL = 0.1 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.05 , TOTAL = 0.1 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
-------------------------------
properties for the ROHF density
-------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -1.9981392413
TWO ELECTRON ENERGY = 0.0000000000
NUCLEAR REPULSION ENERGY = 0.0000000000
------------------
TOTAL ENERGY = -1.9981392413
fast der exakte Wert (-2)
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.0000000000
NUCLEUS-ELECTRON POTENTIAL ENERGY = -3.9970445803
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.0000000000
------------------
TOTAL POTENTIAL ENERGY = -3.9970445803
TOTAL KINETIC ENERGY = 1.9989053391
VIRIAL RATIO (V/T) = 1.9996167413
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1
1.000000
1 1.000000
ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 HE 1.000000 1.000000
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 HE 1 S 0.27336 0.30512
2 HE 1 S 0.59949 0.50054
3 HE 1 S 0.12715 0.19434
4 HE 1 X 0.00000 0.00000
5 HE 1 Y 0.00000 0.00000
6 HE 1 Z 0.00000 0.00000
7 HE 1 X 0.00000 0.00000
8 HE 1 Y 0.00000 0.00000
9 HE 1 Z 0.00000 0.00000
10 HE 1 X 0.00000 0.00000
11 HE 1 Y 0.00000 0.00000
12 HE 1 Z 0.00000 0.00000
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1
1 1.0000000
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 HE 1.000000 1.000000 1.000000 1.000000
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 HE 1.000 0.000 1.000
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------
1 HE 2.0 2.3242029
Input
!
! He+-Atom, D1
!
$CONTRL SCFTYP=ROHF MULT=2 ICHARG=1
RUNTYP=ENERGY COORD=CART CITYP=GUGA
$END
$SYSTEM TIMLIM=1000 MEMORY=100000 $END
$BASIS GBASIS=N311 NPFUNC=3 NDFUNC=1 DIFFSP=.T. NGAUSS=6 $END
$CIDRT GROUP=C1 IEXCIT=1 NFZC=0 NDOC=0 NALP=1 NVAL=11 $END
$GUGDIA NSTATE=3 $END
$GUGDM IROOT=2 NFLGDM(2)=1 $END
$GUGDM2 WSTATE(1)=0.0,1.0 $END
$GUESS GUESS=HUCKEL $END
$DATA
He+-Atom, D1
C1
He 2.0 0.00000 0.00000 0.00000
$END
Output
STATE # 1 ENERGY = -1.998139241
CSF COEF OCCUPANCY (IGNORING
CORE)
--- ---- --------- ---------
-----
1 1.000000
100000000000
STATE # 2 ENERGY = -0.486680928
CSF COEF OCCUPANCY (IGNORING
CORE)
--- ---- --------- ---------
-----
6 0.087207
000000010000
7 0.096450
000000100000
10 0.615554 000100000000
11 0.753787 001000000000
12 -0.187292 010000000000
STATE # 3 ENERGY = -0.486680928
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
6 -0.077176 000000010000
8 0.102088 000001000000
10 -0.108398 000100000000
11 0.320011 001000000000
12 0.931677 010000000000
...... END OF CI-MATRIX DIAGONALIZATION ......
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