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samback
seoin0226@gmail.com

I want to apply 6-311g+(3df) basis set for 1~10 silicon atoms and apply 6-31g(d) for the other.

Thank you in advance.

Following is my input.


$contrl scftyp=rhf runtyp=energy cityp=aldet $end
$system parall=.true. memory=1000000000  memddi=5000 �$end
$cidet ncore=111 nact=4 nels=4 group=c1 $end
$basis gbasis=n31 ngauss=6 ndfunc=1$end
$elpot output=punch $end
$guess guess=huckel $end
$data
2-dimer CASSCF/6-311g+(3df) buckled
C1
Si 14.0 � � 2.03226072 � � �1.23094303 � � -1.82313956
Si 14.0 � � -2.03226072 � � -1.23094303 � � -1.82313956
Si 14.0 � � 1.89049084 � � -0.94927816 � � -1.33746015
Si 14.0 � �-1.89049084 � � �0.94927816 � � -1.33746015
Si 14.0 � � 0.14712100 � � �1.68680558 � � -0.52078343
Si 14.0 � �-0.14712100 � � -1.68680558 � � -0.52078343
Si 14.0 � � 3.82242898 � � -1.86304009 � � -0.41753548
Si 14.0 � �-3.82242898 � � �1.86304009 � � -0.41753548
Si 14.0 � � 3.86933942 � � �1.67486436 � � -0.41665042
Si 14.0 � �-3.86933942 � � -1.67486436 � � -0.41665042
Si 14.0 � � 0.00000000 � � �0.00000000 � � �1.15119324
Si 14.0 � � 3.94806607 � � -0.09289639 � � �1.12769317
Si 14.0 � �-3.94806607 � � �0.09289639 � � �1.12769317
Si 14.0 � � 1.98121814 � � -0.05534512 � � �2.42869841
Si 14.0 � �-1.98121814 � � �0.05534512 � � �2.42869841
H �1.0 � � 0.05021493 � � �3.08519670 � � -0.02409901
H �1.0 � �-0.05021493 � � -3.08519670 � � -0.02409901
H �1.0 � � 4.97826612 � � -1.86469008 � � -1.34455611
H �1.0 � -4.97826612 � � �1.86469008 � � -1.34455611
H �1.0 � �5.13257927 � � �1.72093620 � � -1.19538767
H �1.0 � -5.13257927 � � -1.72093620 � � -1.19538767
H �1.0 � �3.62291267 � � -3.21877113 � � �0.14336056
H �1.0 � -3.62291267 � � �3.21877113 � � �0.14336056
H �1.0 � �3.69273798 � � �2.99782320 � � �0.23535615
H �1.0 � -3.69273798 � � -2.99782320 � � �0.23535615
H �1.0 � �5.12671527 � � -0.15628096 � � �2.03988639
H �1.0 � -5.12671527 � � �0.15628096 � � �2.03988639
H �1.0 � �1.96737257 � � -1.25684757 � � �3.30421500
H �1.0 � -1.96737257 � � �1.25684757 � � �3.30421500
H �1.0 � �2.03766300 � � �1.13978350 � � �3.31040672
H �1.0 � -2.03766300 � � -1.13978350 � � �3.31040672
$end