7.7 Correlated Excited State Methods: The CIS(D) Family

7.7.7 Examples

Example 7.25  Input for an RI-CIS(D) calculation.

$molecule
   0 1
   C     0.667472     0.000000     0.000000
   C    -0.667472     0.000000     0.000000
   H     1.237553     0.922911     0.000000
   H     1.237553    -0.922911     0.000000
   H    -1.237553     0.922911     0.000000
   H    -1.237553    -0.922911     0.000000
$end

$rem
   METHOD          ricis(d)
   BASIS           aug-cc-pVDZ
   MEM_TOTAL       1000
   MEM_STATIC      100
   AO2MO_DISK      1000
   AUX_BASIS       rimp2-aug-cc-pVDZ
   PURECART        1111
   CIS_N_ROOTS     10
   CIS_SINGLETS    true
   CIS_TRIPLETS    false
$end

Example 7.26  Input for an SOS-CIS(D) calculation.

$molecule
   0 1
   C    -0.627782     0.141553     0.000000
   O     0.730618    -0.073475     0.000000
   H    -1.133677    -0.033018    -0.942848
   H    -1.133677    -0.033018     0.942848
$end

$rem
   METHOD          soscis(d)
   BASIS           aug-cc-pVDZ
   MEM_TOTAL       1000
   MEM_STATIC      100
   AO2MO_DISK      500000     ! 0.5 Terabyte of disk space available
   AUX_BASIS       rimp2-aug-cc-pVDZ
   PURECART        1111
   CIS_N_ROOTS     5
   CIS_SINGLETS    true
   CIS_TRIPLETS    true
$end

Example 7.27  Input for an SOS-CIS(D0) geometry optimization on S2 surface.

$molecule
   0 1
   o
   h  1  r
   h  1  r  2  a

   r  0.95
   a  104.0
$end

$rem
   JOBTYPE           = opt
   METHOD            = soscis(d0)
   BASIS             = 6-31G**
   AUX_BASIS         = rimp2-VDZ
   PURECART          = 1112
   SET_STATE_DERIV   = 2
   CIS_N_ROOTS       = 5
   CIS_SINGLETS      = true
   CIS_TRIPLETS      = false
$end