[molpro-user] factor for Specification of one-electron operators

[Hua-Kuang Lee]

Dear Molpro users,


I have been trying to change the scaling factor for the one-electron operator for the delta function and overlapping integral for testing.  I have tried various way that I can think to change the values, and these attempts did not work. I am using Molpro 2012.1


Here is my input file and some of the output file that indicate the error for illegal operator:

***
memory,125,m
geomtype=xyz
geometry={2
use xyz coordinates
H1,  0.0000000000000,   0.0000000000000,   0.3833888879205
H2,  0.0000000000000,   0.0000000000000,  -0.3833888879205}

set,sewprop=0
gexpec,delta,,,,0.3833888879205,,factor=1  ! trying to see if using equal sign with values would work or no
gexpec,delta,,,,0.72450000,,1                          ! the default value is 1, and trying to see if using default value would bring up the error message
gexpec,delta,,,,0.82450000,,0.1                       ! trying to set the value by using the format given in the manual
gexpec,ov,,,,,0.2                                                  ! trying to see if just using one comma before factor would work or not
gexpec,ov,,,,,,factor=0.02

gthresh, energy=1.d-6, twoint=1.d-12, zero=1.d-12, coeff=1.d-4, oneint=1.d-12
accu[racy]=10                                                      !depands on gthresh energy

! define the basis set of hydrogen in aug-cc-pV5z
basis={


! HYDROGEN       (9s,5p,4d,3f,2g) -> [6s,5p,4d,3f,2g]
! HYDROGEN       (8s,4p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
! HYDROGEN       (1s,1p,1d,1f,1g)
s, H , 402.0000000, 60.2400000, 13.7300000, 3.9050000, 1.2830000, 0.4655000, 0.1811000, 0.0727900, 0.0207000
c, 1.4, 0.0002790, 0.0021650, 0.0112010, 0.0448780
c, 5.5, 1
c, 6.6, 1
c, 7.7, 1
c, 8.8, 1
c, 9.9, 1
p, H , 4.5160000, 1.7120000, 0.6490000, 0.2460000, 0.0744000
c, 1.1, 1
c, 2.2, 1
c, 3.3, 1
c, 4.4, 1
c, 5.5, 1
d, H , 2.9500000, 1.2060000, 0.4930000, 0.1560000
c, 1.1, 1
c, 2.2, 1
c, 3.3, 1
c, 4.4, 1
f, H , 2.5060000, 0.8750000, 0.2740000
c, 1.1, 1
c, 2.2, 1
c, 3.3, 1
g, H , 2.3580000, 0.5430000
c, 1.1, 1
c, 2.2, 1
}


hf
{matrop
load,H0,H0
load,chargedensity,Density[,charge]
print H0
print chargedensity}
{ccsd(t);wf,2,1,0}
---

**********************************************************************************************************************************
 SETTING GEOMTYPE       =    XYZ

Geometry recognized as XYZ

 SETTING SEWPROP        =         0.00000000

 ?ERROR IN EXPEC_INP: ILLEGAL OPERATOR :1

 ?ERROR IN EXPEC_INP: ILLEGAL OPERATOR :1

 ?ERROR IN EXPEC_INP: ILLEGAL OPERATOR :0.1

 ?ERROR IN EXPEC_INP: ILLEGAL OPERATOR :0.2

 ?ERROR IN EXPEC_INP: ILLEGAL OPERATOR :0.02
(Base on these message, all of the inputs are illegal)
...
...
...

OPERATOR DM    FOR CENTRE  0 COORDINATES:    0.000000    0.000000    0.000000  FACTOR:   0.100000E+01
OPERATOR DELTA FOR CENTRE  0 COORDINATES:    0.000000    0.000000    0.000000  FACTOR:   0.100000E+01
OPERATOR OV    FOR CENTRE  0 COORDINATES:    0.000000    0.000000    0.000000  FACTOR:   0.100000E+01
OPERATOR LZ    FOR CENTRE  0 COORDINATES:    0.000000    0.000000    0.000000  FACTOR:   0.100000E+01
OPERATOR LZLZ  FOR CENTRE  0 COORDINATES:    0.000000    0.000000    0.000000  FACTOR:   0.100000E+01
?(base on these message, the factors are still the default values)
...
...
...

OPERATOR DELTA FOR CENTRE  0 COORDINATES:    0.000000    0.000000    0.383389  FACTOR:   0.100000E+01

Operator origin     0.00000000    0.00000000    0.38338889
!RHF expec      <1.1|DELTA(0)|1.1>     0.299459033712


OPERATOR DELTA FOR CENTRE  0 COORDINATES:    0.000000    0.000000    0.724500  FACTOR:   0.100000E+01

Operator origin     0.00000000    0.00000000    0.72450000
!RHF expec      <1.1|DELTA(0)|1.1>     0.420856013127


OPERATOR DELTA FOR CENTRE  0 COORDINATES:    0.000000    0.000000    0.824500  FACTOR:   0.100000E+01

Operator origin     0.00000000    0.00000000    0.82450000
!RHF expec      <1.1|DELTA(0)|1.1>     0.334881815273

Operator origin     0.00000000    0.00000000    0.00000000
!RHF expec         <1.1|OV(0)|1.1>     2.000000000000

...
...
...

Thanks,

Hua-Kuang


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