ricc2
Type |
Status |
---|---|
CML extraction template |
|
HTML5 representation |
Attribute |
Value |
---|---|
source |
Turbomole log |
id |
ricc2 |
name |
ricc2 parameters |
pattern |
\s*={20,}$\s*$\s*$\s*restricted\sclosed\sshell\scalculation.* |
endPattern |
\s*={20,} |
endOffset |
1 |
repeat |
* |
xml:base |
ricc2/ricc2.xml |
Input
=========================================================================
restricted closed shell calculation for the wavefunction models:
MP2 - Second Order Moeller Plesset PT
CCSD - Full CC Singles and Doubles
CCSD(T) - CC Singles and Doubles With Pert. Triples Corr.
global parameters for ricc2 program:
hard restart (reuse of interm.) : disabled
soft restart (reuse of vectors) : disabled
threshold for vector function : 0.100000E-05
convergence threshold energy : 0.100000E-06
linear dependence threshold : 0.200000E-14
global print level : 1
maximum number of iterations : 30
maximum number DIIS vectors : 10
max. dim. of reduced space : 100
core memory limit (MB) : 2000
disk space limit (MB) : none
MP2 energy only: Energy will be calculated directly from T2 amplitudes!
CCSD(T) energy only: Energy will be calculated directly from T3 amplitudes!
=========================================================================
Output text
1<comment class="example.output" id="title">
2 <module cmlx:templateRef="ricc2">
3 <array dataType="xsd:string" dictRef="cc:method" size="3">MP2 CCSD CCSD(T)</array>
4 </module>
5 </comment>
Template definition
1<record repeat="4" />
2<record repeat="*" makeArray="false">{A,cc:method}-.*</record>
3<transform process="pullup" xpath=".//cml:scalar" />
4<transform process="delete" xpath=".//cml:list[count(*)=0]" />
5<transform process="delete" xpath=".//cml:list[count(*)=0]" />