[molpro-user] SOAOTRA error in UCCSD-F12

[Gregory Magoon]

I ran with: -n 2 -m 1250 M.
Below is the input file...thanks:


geometry = {angstrom
C
C                  1              B1
C                  1              B2    2              A1
C                  1              B3    2              A2    3              D1
C                  2              B4    1              A3    4              D2
C                  3              B5    1              A4    2              D3
C                  4              B6    1              A5    2              D4
C                  5              B7    2              A6    1              D5
H                  1              B8    2              A7    5              D6
H                  2              B9    1              A8    4              D7
H                  2             B10    1              A9    4              D8
H                  3             B11    1             A10    2              D9
H                  3             B12    1             A11    2             D10
H                  4             B13    1             A12    2             D11
H                  4             B14    1             A13    2             D12
H                  5             B15    2             A14    1             D13
H                  5             B16    2             A15    1             D14
H                  6             B17    3             A16    1             D15
H                  6             B18    3             A17    1             D16
H                  7             B19    4             A18    1             D17
H                  7             B20    4             A19    1             D18
H                  8             B21    5             A20    2             D19
}
   B1  =           1.53724242
   B2  =           1.53724291
   B3  =           1.53724291
   B4  =           1.55473000
   B5  =           1.55473000
   B6  =           1.55473000
   B7  =           1.53724242
   B8  =           1.09202000
   B9  =           1.09196017
   B10 =           1.09196017
   B11 =           1.09196017
   B12 =           1.09196047
   B13 =           1.09196047
   B14 =           1.09196017
   B15 =           1.09196017
   B16 =           1.09196017
   B17 =           1.09196017
   B18 =           1.09196047
   B19 =           1.09196047
   B20 =           1.09196017
   B21 =           1.09202000
   A1  =         109.24823879
   A2  =         109.24823879
   A3  =         109.69330450
   A4  =         109.69329790
   A5  =         109.69329790
   A6  =         109.69330450
   A7  =         109.69330450
   A8  =         109.61813417
   A9  =         109.61813417
   A10 =         109.61813791
   A11 =         109.61808843
   A12 =         109.61808843
   A13 =         109.61813791
   A14 =         110.68690595
   A15 =         110.68690595
   A16 =         110.68690591
   A17 =         110.68689998
   A18 =         110.68689998
   A19 =         110.68690591
   A20 =         109.69330450
   D1  =        -119.45787205
   D2  =         -59.72893602
   D3  =         -59.72893197
   D4  =          59.72893197
   D5  =           0.00000000
   D6  =         180.00000000
   D7  =         178.54176159
   D8  =          62.00036636
   D9  =         178.54176752
   D10 =          62.00032945
   D11 =         -62.00032945
   D12 =        -178.54176752
   D13 =        -121.08692541
   D14 =         121.08692541
   D15 =        -121.08692572
   D16 =         121.08686011
   D17 =        -121.08686011
   D18 =        121.08692572
   D19 =        180.00000000

basis = vdz-f12
hf,accu=14
uccsd(t)-f12,scale_trip=1

Quoting Gerald Knizia <knizia at theochem.uni-stuttgart.de>:

> Gregory Magoon wrote:
>> Does anyone recognize the following error (in this case, from a UCCSD-F12
>> calculation)? My searches have turned up empty.
>
> I've never seen this before. If you send me your input I'll have a 
> look at what's causing the problem.
> -- 
> Gerald Knizia
>