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h2_sto-6g_mp2
!
! H2-Molekuel, MP2, R=0.74A
!
$CONTRL SCFTYP=RHF MPLEVL=2 MULT=1 RUNTYP=ENERGY COORD=ZMT $END
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
MPLEVL=2: Moeller-Plesset Störungsrechnung
2.Ordnung, berücksichtigt Korrelationseffekte;
MP2
is implemented only for RHF, UHF, ROHF,
and MCSCF wave functions.
Gradients are available only for RHF, so for the others you may pick from RUNTYP=ENERGY,
TRUDGE, SURFACE, or FFIELD only.
Output
-----------------------
MP2 CONTROL INFORMATION
-----------------------
NCORE = 0 CUTOFF = 1.00E-09
LMOMP2 = F AOINTS = DUP
METHOD = 2 NWORD = 0
MP2PRP = F DIRECT = F
PACKAO = T MNRECL = 20000
SPARSE = AUTO OSPT = NONE
NUMBER OF CORE ORBITALS = 0
NUMBER OF OCC. -A- ORBITALS = 1
NUMBER OF OCC. -B- ORBITALS = 1
NUMBER OF MOLECULAR ORBITALS = 2
NUMBER OF BASIS FUNCTIONS = 2
Zum Vergleich MP4
-----------------------
MP4 CONTROL INFORMATION
-----------------------
NCORE = 0 CUTOFF = 1.00E-09
TYPE = MP4(SDQ)
NWORD = 0
NUMBER OF CORE ORBITALS = 0
NUMBER OF OCC. -A- ORBITALS = 1
NUMBER OF OCC. -B- ORBITALS = 1
NUMBER OF MOLECULAR ORBITALS = 2
NUMBER OF BASIS FUNCTIONS = 2
nur RHF
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 ......
Das ist bei MP2 und MP4 natürlich
identisch
-------------------------- ----------------------------------------------
RHF-MP2 ENERGY CALCULATION PROGRAM WRITTEN BY M.DUPUIS,C.DANIEL,A.MARQUEZ
-------------------------- ----------------------------------------------
NCORE= 0 NOCC= 1 NAOS= 2
MEMORY REQUIREMENTS FOR SEGMENTED MP2 TRANSFORMATION
MINIMUM= 10026 WORDS, USING 1 MOLECULAR ORBITAL PER PASS
MAXIMUM= 10026 WORDS, MAKING ONLY 1 INTEGRAL PASS
CHOOSING THE SEGMENTED MP2 TRANSFORMATION...
NUMBER OF MOS/PASS = 1
NUMBER OF PASSES = 1
MEMORY USED = 10026 WORDS.
PASS # 1 TOOK 0.00 SECONDS.
DONE WITH PARTIAL TRANSFORMATION (PQ|RS) TO (IA|JB)
RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE
E(0)= -1.1253721975 Das ist die HF-Energie
E(1)= 0.0
E(2)= -0.0131678496
E(MP2)= -1.1385400471
Das ist die Gesamtenergie, die natürlich niedriger (negativer) als die
HF-Energie ist.
..... DONE WITH MP2 ENERGY .....
Mehr Informationen über die MP2-Rechnung erscheinen nicht, d. h. keine Information zur Wellenfunktion.
RESULTS OF MOLLER-PLESSET 4TH ORDER
CORRECTION ARE
E(RHF) = -1.1253721975
E(D,2) = -0.0131678496
E(MP2) = -1.1385400471
MP2 erscheint hier auch
E(D,3) = -0.0048457561
E(D,2+3) = -0.0180136058
E(MP3) = -1.1433858033
auch MP3
E(S,4) = 0.0000000000
E(D,4) = -0.0017832337
E(D,2+3+4) = -0.0197968395
E(R+Q,4) = 0.0000693109
E(SDQ,4) = -0.0017139228
E(SDQ,2+3+4) = -0.0197275285
E(MP4-SDQ) = -1.1450997260
Das
ist die Gesamtenergie der MP4-Rechnung. Sie ist wiederum niedriger (negativer)
als die MP2-Energie.
..... DONE WITH MP4 ENERGY .....
nur RHF
-----------------
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
Das ist alles identisch mit den MP-Rechnungen
Vergleich mit CI:
STATE # 1 ENERGY = -1.145939811
Das ist niedriger (negativer) als
MP4
(-1.1450997260)
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.993640
20
3 -0.112601 02
STATE # 2 ENERGY = -0.175930966
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
2 1.000000 11
RENORMALIZED DAVIDSON CORRECTION FOR 1-REFERENCE CI.
C0SQ= 0.987321 EREF= -1.125372 E-E(REF)= 0.020568 E(Q)= 0.000264
GIVES A E(SD+Q) ESTIMATE OF -1.1462039353
...... END OF CI-MATRIX DIAGONALIZATION ......
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