mirror of https://github.com/QMCPACK/qmcpack.git
23 lines
946 B
Plaintext
23 lines
946 B
Plaintext
$CONTRL SCFTYP=NONE CITYP=GUGA RUNTYP=ENERGY
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ISPHER=1 EXETYP=RUN COORD=UNIQUE MULT=1 $END
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$SYSTEM MEMORY=4000000000 MEMDDI=250 TIMLIM=1000 $END
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$BASIS GBASIS=STO NGAUSS=3 $END
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$DATA
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C1
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HYDROGEN 1.0 0.0000000000 0.00000 0.00000000000
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HYDROGEN 1.0 1.0000000000 0.00000 0.00000000000
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HYDROGEN 1.0 -0.0000000000 -0.00000 1.50000000000
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HYDROGEN 1.0 0.0000000000 -0.00000 3.00000000000
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$END
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$GUESS GUESS=MOREAD NORB=4 PUNMO=.T. PRTMO=.T. $END
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$CIDRT GROUP=C1 NFZC=0 NDOC=2 NALP=0 NVAL=2 NPRT=2
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ISTSYM=1 IEXCIT=4 MXNINT= 500000 $END
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$GUGDIA NSTATE=10 PRTTOL=0.00 CVGTOL=1.0E-6 ITERMX=100 $END
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$VEC
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1 1 5.04668271E-01 4.50113810E-01 3.58423258E-01 1.26449064E-01
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2 1-2.40451607E-01-3.20413056E-01 4.66776849E-01 7.03549089E-01
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3 1 8.80080186E-02-5.04841522E-01 8.07521831E-01-7.19300867E-01
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4 1 1.03323490E+00-8.77212743E-01-3.90492308E-01 2.12318191E-01
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$END
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