l401 ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
Template attributes ​
| Attribute | Value |
|---|---|
| source | Gaussian log |
| id | l401 |
| name | Generates basis set information |
| repeat | 1 |
| endOffset | 1 |
| pattern | \s*((Initial|Lowest(\senergy)?)\sguess|Harris|ExpMin|SCF\srestart).* |
| endPattern | \s*Petite\slist\sused.*$\s*((?!Initial\sguess).)* |
| endPattern2 | \s*The\selectronic\sstate\sof\sthe\sinitial.* |
| endPattern3 | \s*Guess\sbasis\swill\sbe\stranslated.* |
| endPattern4 | \s*JPrj=.* |
| endPattern5 | .*S\*\*2.* |
| endPattern6 | .*(\s+\(\S+\))+$\s*((?!(The\selectronic\sstate|Virtual|\()).)* |
| xml:base | l401a.xml |
Comment ​
Initial guess from the checkpoint file: "hcn_print.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI)
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
(SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA)
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG)
(SG)
ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Template definition ​
xml
<templateList> <xi:include href="l401/l401.orbsym.xml" /> <xi:include href="l401/l401.alphabeta.xml" />
</templateList>