|
|
bdece8ea60
|
Moving all MOs is not optimal
|
2021-02-03 10:47:34 +01:00 |
|
|
|
254e8b5dc8
|
Pretty printer for localization
|
2021-02-03 09:31:11 +01:00 |
|
|
|
32c09e5d14
|
Fixed localization
|
2021-02-03 08:50:52 +01:00 |
|
|
|
8e99b4a58c
|
Fixed localization
|
2021-02-01 16:35:58 +01:00 |
|
|
|
0b6fe42e55
|
Localization
|
2021-01-30 19:07:59 +01:00 |
|
|
|
8502befb65
|
Update documentation
|
2021-01-28 00:34:26 +01:00 |
|
|
|
d0f61750da
|
Add Gaussian.Atomic_shell_pair
|
2021-01-20 23:55:34 +01:00 |
|
|
|
d1a0145826
|
Atomic shell pair couple org
|
2021-01-07 09:21:06 +01:00 |
|
|
|
934d3de77a
|
Atomic shell in org
|
2021-01-06 09:03:26 +01:00 |
|
|
|
475635cf6c
|
Better doc
|
2021-01-04 23:52:36 +01:00 |
|
|
|
d2b4928352
|
Added gaussian basis
|
2021-01-04 23:38:02 +01:00 |
|
|
|
d28be0df9f
|
Added basis org
|
2021-01-04 09:19:35 +01:00 |
|
|
|
f55454899a
|
Added logo
|
2021-01-01 18:52:29 +01:00 |
|
|
|
5f3c514c79
|
Improved documentation
|
2021-01-01 18:35:37 +01:00 |
|
|
|
fccf76180e
|
Improved Makefile
|
2021-01-01 18:07:06 +01:00 |
|
|
|
2c02daf70c
|
Added HTML documentation
|
2021-01-01 17:06:41 +01:00 |
|
|
|
08bd5303d9
|
Added HTML documentation
|
2021-01-01 17:05:25 +01:00 |
|
|
|
73a5cf6ca2
|
MP2 OK
|
2021-01-01 16:39:33 +01:00 |
|
|
|
28e6fda242
|
Added frozen_core
|
2021-01-01 12:52:50 +01:00 |
|
|
|
92c23f042f
|
Added simulation
|
2021-01-01 11:52:08 +01:00 |
|
|
|
f45423a9ba
|
Added nuclei.org
|
2020-12-29 18:16:16 +01:00 |
|
|
|
a4582ffb67
|
Zmatrix example
|
2020-12-29 02:38:12 +01:00 |
|
|
|
81fdc05a5c
|
Added zmatrix
|
2020-12-29 02:29:43 +01:00 |
|
|
|
aa40a995b2
|
Cleaned examples
|
2020-12-29 01:19:48 +01:00 |
|
|
|
f23fbe8006
|
Install printers
|
2020-12-29 00:42:45 +01:00 |
|
|
|
56d151ea36
|
Fixed Qcaml module
|
2020-12-29 00:03:01 +01:00 |
|
|
|
68d022987e
|
Elements org
|
2020-12-28 23:27:33 +01:00 |
|
|
|
79f1b581f9
|
Electrons org-mode
|
2020-12-28 12:43:32 +01:00 |
|
|
|
65d04a76f2
|
Cleaned readme for auto-generation
|
2020-12-28 12:23:39 +01:00 |
|
|
|
ceca635621
|
Added bin/tangle.sh
|
2020-12-28 01:57:09 +01:00 |
|
|
|
d2e7848de2
|
Finished common in org-mode
|
2020-12-28 01:24:15 +01:00 |
|
|
|
36e7dbc7bd
|
Shorter documentation
|
2020-12-27 23:15:14 +01:00 |
|
|
|
e7c9abd0d3
|
Put description after type
|
2020-12-27 17:38:12 +01:00 |
|
|
|
c6b48bed35
|
Coordinate org
|
2020-12-27 17:25:04 +01:00 |
|
|
|
8efb05beb9
|
Added constants.org
|
2020-12-27 16:55:53 +01:00 |
|
|
|
0838da5bcc
|
Added build_doc
|
2020-12-27 16:36:25 +01:00 |
|
|
|
5244b2dba8
|
Command-line org
|
2020-12-27 15:46:11 +01:00 |
|
|
|
b08079c09d
|
Added Charge.org
|
2020-12-27 13:43:55 +01:00 |
|
|
|
dfadaf14c1
|
permtutations -> permutations
|
2020-12-26 01:54:39 +01:00 |
|
|
|
ebd753d48e
|
Added org-mode files in common
|
2020-12-26 01:47:55 +01:00 |
|
|
|
4146264c2e
|
Added exponential of matrix
|
2020-12-17 19:52:09 +01:00 |
|
|
|
3c27ec0c10
|
Added exponential of matrix
|
2020-12-17 12:55:11 +01:00 |
|
|
|
b7add6b2b6
|
Added transpose
|
2020-12-16 12:03:20 +01:00 |
|
|
|
51b1d0d002
|
Better tests
|
2020-12-07 14:12:35 +01:00 |
|
|
|
59980ed51c
|
Add MP2
|
2020-12-07 13:52:56 +01:00 |
|
|
|
74ae9acd1a
|
Fixed Huckel guess
|
2020-10-26 13:35:06 +01:00 |
|
|
|
2a7a586c92
|
Added a test for Hartree-Fock
|
2020-10-26 11:52:24 +01:00 |
|
|
|
718d39924f
|
Provided example
|
2020-10-19 18:33:02 +02:00 |
|
|
|
a907572217
|
Merge branch 'dev' of gitlab.com:scemama/QCaml into dev
|
2020-10-18 01:59:47 +02:00 |
|
|
|
04d9e14470
|
Added Hartree_Fock
|
2020-10-18 01:58:22 +02:00 |
|
