[molpro-user] Trouble with DF-LUCCSD(T)-F12

[James Earle Thompson Smith]

Hello,

My DF-LUCCSD(T)-F12 calculations for a hydroxyalkoxy radical species
fail *without
an error* message. I've tried the exact same calculation with a smaller
model system and it seems to run fine so I'm thinking it might be a memory
related issue. The final few lines of the output file are:

 Memory required in f12_kf_ix1:                1089.42 MW
>  CPU time for fitting coeffients                 28.49 sec
>  CPU time for integrals and contraction (tot)  5959.69 sec
>  CPU time for transformation and storage          1.29 sec
>  CPU time for 3-ext contributions (total)      5989.47 sec


My input is:

> MEMORY,15,g
> geometry={
> O,    -0.18312300,   -0.12364000,    0.16705100
> C,     1.27145000,   -0.08757400,    2.00170200
> H,     1.40605800,   -0.37945900,    3.05671700
> H,     1.80495700,    0.86724400,    1.83858600
> C,     1.79026700,   -1.12690700,    0.99935400
> H,     0.91220100,   -0.80456200,    0.12341700
> H,     1.49774600,   -2.15872900,    1.25663900
> C,     3.19645800,   -1.01240700,    0.45950300
> H,     3.31833900,   -1.69244200,   -0.40217000
> H,     3.36367100,    0.01206600,    0.08056900
> C,    -0.20119600,    0.06633900,    1.57510700
> H,    -0.81448200,   -0.71124900,    2.07781300
> C,    -0.82469800,    1.43185600,    1.88095700
> H,    -0.23105800,    2.21714600,    1.37117400
> H,    -1.84502900,    1.46907100,    1.46977300
> O,    -0.95017300,    1.66240600,    3.27656700
> H,    -0.05798300,    1.76056200,    3.63925500
> C,     4.27462000,   -1.34522800,    1.51157800
> H,     4.16424600,   -0.66835600,    2.37839300
> H,     4.10240100,   -2.36707400,    1.89721400
> C,     5.70168300,   -1.23932100,    0.96223600
> H,     5.80833000,   -1.91486500,    0.09288200
> H,     5.86757700,   -0.21729300,    0.57303700
> C,     6.78165800,   -1.57014200,    1.99789700
> H,     6.67369100,   -0.89414600,    2.86711000
> H,     6.61304000,   -2.59177100,    2.38760800
> C,     8.20941800,   -1.46664900,    1.45078700
> H,     8.31644800,   -2.14194900,    0.58093600
> H,     8.37771100,   -0.44485700,    1.06118100
> C,     9.29059100,   -1.79840800,    2.48472100
> H,     9.18323100,   -1.12299500,    3.35455500
> H,     9.12147900,   -2.82011800,    2.87433700
> C,    10.71829700,   -1.69566100,    1.93784700
> H,    10.82487300,   -2.37062300,    1.06752700
> H,    10.88707700,   -0.67375900,    1.54843700
> C,    11.80009400,   -2.02807200,    2.97055200
> H,    11.69421900,   -1.35312700,    3.84126800
> H,    11.63190900,   -3.05024000,    3.36014600
> C,    13.22796400,   -1.92549000,    2.42376900
> H,    13.33321800,   -2.60009500,    1.55389000
> H,    13.39565900,   -0.90387300,    2.03511600
> C,    14.30102100,   -2.25971800,    3.46249800
> H,    15.31497900,   -2.17669000,    3.03894600
> H,    14.24494100,   -1.57904500,    4.32928200
> H,    14.18222400,   -3.28834800,    3.84404400
> }
> basis=VDZ-F12
> {df-rhf}
> {df-luccsd(t)-F12, ansatz=3*A(Fix,NoX), Print=2}


Thanks for your help in advance!
James
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