-
Notifications
You must be signed in to change notification settings - Fork 1
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
Merge pull request #41 from efposadac/40-noci-with-three-helium-atoms…
…-didnt-work Fixed error #40, caused by fortran strings errors in the NOCI module
- Loading branch information
Showing
13 changed files
with
14,163 additions
and
11 deletions.
There are no files selected for viewing
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,14 @@ | ||
| O-HELIUM HEA3 (1S) BASIS TYPE: 2 | ||
| 1 | ||
| 1 0 1 | ||
| 3.8186928470638075 1.0 | ||
|
|
||
| O-HELIUM HEB3 (1S) BASIS TYPE: 2 | ||
| 1 | ||
| 1 0 1 | ||
| 3.8186928470638075 1.0 | ||
|
|
||
| O-HELIUM HES3 (1S) BASIS TYPE: 2 | ||
| 1 | ||
| 1 0 1 | ||
| 3.8186928470638075 1.0 |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,20 @@ | ||
| O-HELIUM HEA3 (1S) BASIS TYPE: 2 | ||
| 2 | ||
| 1 0 1 | ||
| 3.83728626 1.0 | ||
| 2 1 1 | ||
| 2.81851021 1.0 | ||
|
|
||
| O-HELIUM HEB3 (1S) BASIS TYPE: 2 | ||
| 2 | ||
| 1 0 1 | ||
| 3.83728626 1.0 | ||
| 2 1 1 | ||
| 2.81851021 1.0 | ||
|
|
||
| O-HELIUM HES3 (1S) BASIS TYPE: 2 | ||
| 2 | ||
| 1 0 1 | ||
| 3.83728626 1.0 | ||
| 2 1 1 | ||
| 2.81851021 1.0 |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,26 @@ | ||
| O-HELIUM HEA3 (1S) BASIS TYPE: 2 | ||
| 3 | ||
| 1 0 1 | ||
| 4.869748942562253 1.0 | ||
| 2 1 1 | ||
| 2.693606319944844 1.0 | ||
| 3 2 1 | ||
| 3.4703336803780496 1.0 | ||
|
|
||
| O-HELIUM HEB3 (1S) BASIS TYPE: 2 | ||
| 3 | ||
| 1 0 1 | ||
| 4.869748942562253 1.0 | ||
| 2 1 1 | ||
| 2.693606319944844 1.0 | ||
| 3 2 1 | ||
| 3.4703336803780496 1.0 | ||
|
|
||
| O-HELIUM HES3 (1S) BASIS TYPE: 2 | ||
| 3 | ||
| 1 0 1 | ||
| 4.869748942562253 1.0 | ||
| 2 1 1 | ||
| 2.693606319944844 1.0 | ||
| 3 2 1 | ||
| 3.4703336803780496 1.0 |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,32 @@ | ||
| O-HELIUM HEA3 (1S) BASIS TYPE: 2 | ||
| 4 | ||
| 1 0 1 | ||
| 4.978949446038087 1.0 | ||
| 2 1 1 | ||
| 2.531081482287569 1.0 | ||
| 3 2 1 | ||
| 3.3982633707844467 1.0 | ||
| 4 3 1 | ||
| 3.206390481796544 1.0 | ||
|
|
||
| O-HELIUM HEB3 (1S) BASIS TYPE: 2 | ||
| 4 | ||
| 1 0 1 | ||
| 4.978949446038087 1.0 | ||
| 2 1 1 | ||
| 2.531081482287569 1.0 | ||
| 3 2 1 | ||
| 3.3982633707844467 1.0 | ||
| 4 3 1 | ||
| 3.206390481796544 1.0 | ||
|
|
||
| O-HELIUM HES3 (1S) BASIS TYPE: 2 | ||
| 4 | ||
| 1 0 1 | ||
| 4.978949446038087 1.0 | ||
| 2 1 1 | ||
| 2.531081482287569 1.0 | ||
| 3 2 1 | ||
| 3.3982633707844467 1.0 | ||
| 4 3 1 | ||
| 3.206390481796544 1.0 |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,38 @@ | ||
| O-HELIUM HEA3 (1S) BASIS TYPE: 2 | ||
| 5 | ||
| 1 0 1 | ||
| 4.649134696455659 1.0 | ||
| 2 1 1 | ||
| 2.2645219468001994 1.0 | ||
| 3 2 1 | ||
| 2.8283085956799554 1.0 | ||
| 4 3 1 | ||
| 3.0572986468481878 1.0 | ||
| 5 4 1 | ||
| 3.4290334915944647 1.0 | ||
|
|
||
| O-HELIUM HEB3 (1S) BASIS TYPE: 2 | ||
| 5 | ||
| 1 0 1 | ||
| 4.649134696455659 1.0 | ||
| 2 1 1 | ||
| 2.2645219468001994 1.0 | ||
| 3 2 1 | ||
| 2.8283085956799554 1.0 | ||
| 4 3 1 | ||
| 3.0572986468481878 1.0 | ||
| 5 4 1 | ||
| 3.4290334915944647 1.0 | ||
|
|
||
| O-HELIUM HES3 (1S) BASIS TYPE: 2 | ||
| 5 | ||
| 1 0 1 | ||
| 4.649134696455659 1.0 | ||
| 2 1 1 | ||
| 2.2645219468001994 1.0 | ||
| 3 2 1 | ||
| 2.8283085956799554 1.0 | ||
| 4 3 1 | ||
| 3.0572986468481878 1.0 | ||
| 5 4 1 | ||
| 3.4290334915944647 1.0 |
Oops, something went wrong.