Candidate_v1.6.1
|
Last change
on this file was 3fb9ab, checked in by Frederik Heber <heber@…>, 9 years ago |
|
FIX: Preventing MPQC from using old temp files for restart.
- TESTFIX: needed to add "checkstate=no" to file contents contained in unit
test.
- TESTFIX: needed to adapt all check .in files of MPQC and other regression
tests.
|
-
Property mode
set to
100644
|
|
File size:
710 bytes
|
| Rev | Line | |
|---|
| [4cbca0] | 1 | mpqc: (
|
|---|
| [e3c4c5] | 2 | checkpoint = no
|
|---|
| [3fb9ab] | 3 | restart = no
|
|---|
| [4cbca0] | 4 | savestate = no
|
|---|
| 5 | do_gradient = yes
|
|---|
| 6 | mole<MBPT2_R12>: (
|
|---|
| 7 | molecule = $:molecule
|
|---|
| 8 | basis = $:basis
|
|---|
| 9 | aux_basis = $:abasis
|
|---|
| 10 | stdapprox = "A'"
|
|---|
| 11 | nfzc = 1
|
|---|
| 12 | memory = 16000000
|
|---|
| 13 | integrals<IntegralCints>:()
|
|---|
| 14 | reference<CLHF>: (
|
|---|
| 15 | molecule = $:molecule
|
|---|
| 16 | basis = $:basis
|
|---|
| 17 | maxiter = 1000
|
|---|
| 18 | memory = 16000000
|
|---|
| 19 | integrals<IntegralCints>:()
|
|---|
| 20 | )
|
|---|
| 21 | )
|
|---|
| 22 | )
|
|---|
| 23 | molecule<Molecule>: (
|
|---|
| 24 | unit = angstrom
|
|---|
| 25 | { atoms geometry } = {
|
|---|
| 26 | O [ -0.505735 0 0 ]
|
|---|
| 27 | H [ 0.252867 0 0.504284 ]
|
|---|
| 28 | H [ 0.252867 0 -0.504284 ]
|
|---|
| 29 | }
|
|---|
| 30 | )
|
|---|
| 31 | basis<GaussianBasisSet>: (
|
|---|
| 32 | name = "3-21G"
|
|---|
| 33 | molecule = $:molecule
|
|---|
| 34 | )
|
|---|
| 35 | % auxiliary basis set specification
|
|---|
| 36 | abasis<GaussianBasisSet>: (
|
|---|
| 37 | name = "aug-cc-pVDZ"
|
|---|
| 38 | molecule = $:molecule
|
|---|
| 39 | )
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
