turbomole.energy

Table 537. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Turbomole energy file
idturbomole.energy
nameTurbomole energy file
xml:basetopTemplate.xml


Input. 

$energy      SCF               SCFKIN            SCFPOT            excitation
     1 -2746.338897408      2729.78920     -5476.12810     0.1027468220104
     2 -2746.340439469      2729.33180     -5475.67224     0.1011972666255
     3 -2746.339674791      2729.15431     -5475.49398     0.1004233221322
     4 -2746.340090608      2729.21076     -5475.55085     0.1001224451538
     5 -2746.339063952      2729.31256     -5475.65163     0.9891954617258E-01
     6 -2746.337050612      2729.34613     -5475.68318     0.9633865122549E-01
     7 -2746.337228866      2729.30327     -5475.64050     0.9581046114039E-01
     8 -2746.336761443      2729.31688     -5475.65364     0.9447636865760E-01
     9 -2746.333736838      2729.38808     -5475.72182     0.9194005236197E-01
    10 -2746.335168818      2729.38284     -5475.71801     0.9264281027970E-01
    11 -2746.335277847      2729.38314     -5475.71842     0.9203312624652E-01
    12 -2746.336725220      2729.37095     -5475.70768     0.9325832260475E-01
    13 -2746.336203463      2729.37542     -5475.71162     0.9269025209003E-01
    14 -2746.335838142      2729.37145     -5475.70729     0.9226539774576E-01
    15 -2746.335423610      2729.38478     -5475.72020     0.9181224956602E-01
    16 -2746.335378020      2729.38352     -5475.71890     0.9175584668924E-01
    17 -2746.335418194      2729.38179     -5475.71721     0.9178126089016E-01
    18 -2746.335402016      2729.38232     -5475.71773     0.9176365656656E-01
    19 -2746.335379663      2729.38296     -5475.71834     0.9173964453419E-01
    20 -2746.335354332      2729.38351     -5475.71886     0.9171161931265E-01
    21 -2746.335355625      2729.38353     -5475.71888     0.9171034567393E-01
    22 -2746.335398313      2729.38343     -5475.71883     0.9175273893994E-01
    23 -2746.335415967      2729.38366     -5475.71908     0.9176836912611E-01
    24 -2746.335417498      2729.38341     -5475.71883     0.9177145634788E-01
    25 -2746.335417235      2729.38336     -5475.71877     0.9177038378911E-01
    26 -2746.335412613      2729.38348     -5475.71890     0.9176372844605E-01
    27 -2746.335406069      2729.38345     -5475.71885     0.9175951024232E-01
    28 -2746.335403592      2729.38346     -5475.71886     0.9175699358190E-01
    29 -2746.335405735      2729.38341     -5475.71882     0.9176128039240E-01
    30 -2746.335406131      2729.38346     -5475.71886     0.9175856099406E-01
    31 -2746.335406036      2729.38344     -5475.71884     0.9175879865655E-01
    32 -2746.335405941      2729.38340     -5475.71880     0.9175966667066E-01
    33 -2746.335405956      2729.38340     -5475.71881     0.9175738681577E-01
    34 -2746.335406323      2729.38338     -5475.71878     0.9175956816679E-01
    35 -2746.335405982      2729.38335     -5475.71876     0.9175941555452E-01
    36 -2746.335405929      2729.38335     -5475.71875     0.9176042633692E-01
    37 -2746.335405904      2729.38338     -5475.71878     0.9175880310738E-01
    38 -2746.335405905      2729.38337     -5475.71878     0.9175880306216E-01
    39 -2746.335405880      2729.38336     -5475.71877     0.9175888072966E-01
    40 -2746.335425456      2729.38333     -5475.71875     0.9175317582225E-01
    41 -2746.335425455      2729.38333     -5475.71876     0.9175294645453E-01
    42 -2746.335421175      2729.38342     -5475.71884     0.9174896161129E-01
    43 -2746.335419125      2729.38350     -5475.71892     0.9174702552142E-01
    44 -2746.335419817      2729.38352     -5475.71894     0.9174651434825E-01
    45 -2746.335420108      2729.38350     -5475.71892     0.9174799926229E-01
    46 -2746.335419688      2729.38353     -5475.71895     0.9174625480273E-01
    47 -2746.335419140      2729.38352     -5475.71894     0.9174699373144E-01
    48 -2746.335418347      2729.38356     -5475.71898     0.9174507654234E-01
    49 -2746.335418222      2729.38356     -5475.71898     0.9174629594329E-01
    50 -2746.335418274      2729.38358     -5475.71900     0.9174446195090E-01
    51 -2746.335418396      2729.38356     -5475.71898     0.9174584650110E-01
    52 -2746.335418285      2729.38356     -5475.71898     0.9174617169823E-01
    53 -2746.335418138      2729.38357     -5475.71899     0.9174529095949E-01
    54 -2746.335418155      2729.38357     -5475.71899     0.9174511081203E-01
    55 -2746.335418196      2729.38359     -5475.71901     0.9174424219047E-01
    56 -2746.335418252      2729.38358     -5475.71899     0.9174512595810E-01
    57 -2746.335418147      2729.38359     -5475.71901     0.9174391371249E-01
    58 -2746.335418132      2729.38357     -5475.71899     0.9174525473288E-01
    59 -2746.335418139      2729.38357     -5475.71899     0.9174545117334E-01
    60 -2746.335418125      2729.38358     -5475.71900     0.9174486162579E-01
    61 -2746.335418127      2729.38357     -5475.71899     0.9174543855313E-01
    62 -2746.335418118      2729.38357     -5475.71899     0.9174527448179E-01
    63 -2746.335418109      2729.38359     -5475.71901     0.9174403495879E-01
    64 -2746.335418113      2729.38356     -5475.71897     0.9174634426867E-01
    65 -2746.335418111      2729.38358     -5475.71899     0.9174498929941E-01
    66 -2746.335418104      2729.38358     -5475.71900     0.9174445998202E-01
    67 -2746.335418102      2729.38356     -5475.71898     0.9174580759411E-01
    68 -2746.335418106      2729.38356     -5475.71898     0.9174581321656E-01
    69 -2746.335418094      2729.38355     -5475.71897     0.9174649271753E-01
$end	
	

Output text. 

<comment class="example.output" id="turbomole.energy">	
		<module cmlx:templateRef="energy">
    		<scalar dataType="xsd:double" dictRef="t:energy" units="nonsi:hartree">-2746.335418094</scalar>
		</module>	
	</comment>