$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 2 LOCAL =NONE UNITS =ANGS
MULT = 1 ICHARG= 0 MAXIT = 30
NPRINT= 7 IREST = 0 COORD =ZMT
ECP =NONE NORMF = 0 NORMP = 0
ITOL = 20 ICUT = 9 NZVAR = 0
NOSYM = 0 INTTYP=POPLE GEOM =INPUT
PLTORB= F MOLPLT= F RPAC = F
AIMPAC= F FRIEND= CITYP =NONE
-----------------------
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
-------------------------- ----------------------------------------------
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)= -0.8472473486
E(1)= 0.0
E(2)= -0.0066758396
E(MP2)= -0.8539231882
..... DONE WITH MP2 ENERGY .....
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -3.0193280953
TWO ELECTRON ENERGY = 0.7418719650
NUCLEAR REPULSION ENERGY = 1.4302087817
------------------
TOTAL ENERGY = -0.8472473486
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.7418719650
NUCLEUS-ELECTRON POTENTIAL ENERGY = -4.3852563566
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 1.4302087817
------------------
TOTAL POTENTIAL ENERGY = -2.2131756099
TOTAL KINETIC ENERGY = 1.3659282613
VIRIAL RATIO (V/T) = 1.6202722153
R=74 pm:
RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE
E(0)= -1.1253721975
E(1)= 0.0
E(2)= -0.0131678496
E(MP2)= -1.1385400471
..... DONE WITH MP2 ENERGY .....

INPUT CARD> $CONTRL SCFTYP=RHF MULT=1 RUNTYP=ENERGY COORD=ZMT MPLEVL=4 $END
MPLEVL=4: MP-Störungstheorie 4.Ordnung
INPUT CARD>--$CONTRL EXETYP=CHECK $END
INPUT CARD> $SYSTEM TIMLIM=10 MEMORY=1000000 $END
INPUT CARD>--$STATPT OPTOL=1.0E-5 $END
INPUT CARD>--$SCF DIRSCF=.TRUE. $END
INPUT CARD> $BASIS GBASIS=STO NGAUSS=6 $END
INPUT CARD> $MP4 NCORE=0 SDTQ=.TRUE. $END
NCORE=0: alle besetzten MO's werden berücksichtigt, SDTQ=.TRUE.: single, double, triple, quadrupel excitation werden berücksichtigt, d.h. full MP4.
INPUT CARD> $GUESS GUESS=HUCKEL $END
INPUT CARD> $DATA
INPUT CARD>H2-Molekuel
INPUT CARD>DNH 2
INPUT CARD>
INPUT CARD>H
INPUT CARD>H 1 r
INPUT CARD>
INPUT CARD>r 0.74
INPUT CARD> $END
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
H H
1 H 0.0000000 0.7400000 *
2 H 0.7400000 * 0.0000000
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 4 LOCAL =NONE UNITS =ANGS
MULT = 1 ICHARG= 0 MAXIT = 30
NPRINT= 7 IREST = 0 COORD =ZMT
ECP =NONE NORMF = 0 NORMP = 0
ITOL = 20 ICUT = 9 NZVAR = 0
NOSYM = 0 INTTYP=POPLE GEOM =INPUT
PLTORB= F MOLPLT= F RPAC = F
AIMPAC= F FRIEND= CITYP =NONE
-----------------------
MP4 CONTROL INFORMATION
-----------------------
NCORE = 0 CUTOFF = 1.00E-09
TYPE = MP4(SDTQ) 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
FINAL ENERGY IS -1.1253721975 AFTER 2 ITERATIONS
-------------------------- -------------------------------------
RHF-MP4 ENERGY CALCULATION PROGRAM WRITTEN BY ALEX. A. GRANOVSKY
-------------------------- -------------------------------------
NCORE= 0 NOCC= 1 NAOS= 2
RESULTS OF MOLLER-PLESSET 4TH ORDER CORRECTION ARE
E(RHF) = -1.1253721975
E(D,2) = -0.0131678496
E(MP2) = -1.1385400471
E(D,3) = -0.0048457561
E(D,2+3) = -0.0180136058
E(MP3) = -1.1433858033
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
..... DONE WITH MP4 ENERGY .....

mit SDTQ=.FALSE.:

RESULTS OF MOLLER-PLESSET 4TH ORDER CORRECTION ARE
E(RHF) = -1.1253721975
E(D,2) = -0.0131678496
E(MP2) = -1.1385400471
E(D,3) = -0.0048457561
E(D,2+3) = -0.0180136058
E(MP3) = -1.1433858033
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
hat offensichtlich keinen Effekt!