| 修订版 | b60460d6e7056f935b8a0bff81ff1731cb030296 (tree) |
|---|---|
| 时间 | 2010-12-11 16:56:59 |
| 作者 | Mikiya Fujii <mikiya.fujii@gmai...> |
| Commiter | Mikiya Fujii |
typo
git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@20 1136aad2-a195-0410-b898-f5ea1d11b9d8
src/indo/Indo.h (diff)
src/input.in (diff)| @@ -57,7 +57,7 @@ void Indo::SetMessages(){ | ||
| 57 | 57 | this->errorMessageOddTotalValenceElectrions |
| 58 | 58 | = "Error in indo::Indo::SetMolecule: Total number of valence electrons is odd. totalNumberValenceElectrons="; |
| 59 | 59 | this->errorMessageNotEnebleAtomType |
| 60 | - = "Error in indo::Indo::ChecEnableAtomType: Not enable atom is contained.\n"; | |
| 60 | + = "Error in indo::Indo::CheckEnableAtomType: Not enable atom is contained.\n"; | |
| 61 | 61 | this->errorMessageCoulombInt = "Error in base_indo::Indo::GetCoulombInt: Invalid orbitalType.\n"; |
| 62 | 62 | this->errorMessageExchangeInt = "Error in base_indo::Indo::GetExchangeInt: Invalid orbitalType.\n"; |
| 63 | 63 | this->messageSCFMetConvergence = "\n\n\n\t\tINDO-SCF met convergence criterion(^^b\n\n\n"; |
| @@ -38,28 +38,28 @@ THEORY_END | ||
| 38 | 38 | //GEOMETRY_END |
| 39 | 39 | |
| 40 | 40 | // sh2 |
| 41 | -//GEOMETRY | |
| 42 | -// S -0.559299 0.471698 0.000000 | |
| 43 | -// H 0.750701 0.471698 0.000000 | |
| 44 | -// H -0.996586 1.706558 0.000000 | |
| 45 | -//GEOMETRY_END | |
| 46 | - | |
| 47 | -// benzene | |
| 48 | 41 | GEOMETRY |
| 49 | - C -0.505391 0.552561 0.000000 | |
| 50 | - C 0.889769 0.552561 0.000000 | |
| 51 | - C 1.587307 1.760312 0.000000 | |
| 52 | - C 0.889653 2.968821 -0.001199 | |
| 53 | - C -0.505172 2.968743 -0.001678 | |
| 54 | - C -1.202773 1.760537 -0.000682 | |
| 55 | - H -1.055150 -0.399756 0.000450 | |
| 56 | - H 1.439277 -0.399952 0.001315 | |
| 57 | - H 2.686987 1.760392 0.000634 | |
| 58 | - H 1.439853 3.920964 -0.001258 | |
| 59 | - H -1.055294 3.921024 -0.002631 | |
| 60 | - H -2.302377 1.760720 -0.000862 | |
| 42 | + S -0.559299 0.471698 0.000000 | |
| 43 | + H 0.750701 0.471698 0.000000 | |
| 44 | + H -0.996586 1.706558 0.000000 | |
| 61 | 45 | GEOMETRY_END |
| 62 | 46 | |
| 47 | +// benzene | |
| 48 | +//GEOMETRY | |
| 49 | +// C -0.505391 0.552561 0.000000 | |
| 50 | +// C 0.889769 0.552561 0.000000 | |
| 51 | +// C 1.587307 1.760312 0.000000 | |
| 52 | +// C 0.889653 2.968821 -0.001199 | |
| 53 | +// C -0.505172 2.968743 -0.001678 | |
| 54 | +// C -1.202773 1.760537 -0.000682 | |
| 55 | +// H -1.055150 -0.399756 0.000450 | |
| 56 | +// H 1.439277 -0.399952 0.001315 | |
| 57 | +// H 2.686987 1.760392 0.000634 | |
| 58 | +// H 1.439853 3.920964 -0.001258 | |
| 59 | +// H -1.055294 3.921024 -0.002631 | |
| 60 | +// H -2.302377 1.760720 -0.000862 | |
| 61 | +//GEOMETRY_END | |
| 62 | + | |
| 63 | 63 | // acetylene |
| 64 | 64 | //GEOMETRY |
| 65 | 65 | // C 0.24933 0.0 0.0 |
Fork