loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

updated Inputs_G1

Browse Source
This commit is contained in:
Emmanuel Giner 2019-03-26 20:24:09 +01:00
parent 9a167b76d8
commit d507faf73b
33 changed files with 105 additions and 96 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
Ref/Atoms/Al.xyz
View File

@ -1,2 +0,0 @@
0,2
Al

2
Ref/Atoms/B.xyz
View File

@ -1,2 +0,0 @@
0,2
B

2
Ref/Atoms/list_atoms
View File

@ -1,7 +1,5 @@
list_atom=" list_atom="
Al
Be Be
B
Cl Cl
C C
F F

0
Ref/Inputs_G1/C2H2.g09_zmat → Ref/Inputs_G1/C2H2.g09_not_sure_zmat
View File

6
Ref/Inputs_G1/C2H2.xyz Normal file
View File

@ -0,0 +1,6 @@
4
0,1
C 0.000000 0.000000 0.000000
C 0.000000 0.000000 1.198909
H 0.000000 0.000000 2.261078
H 0.000000 0.000000 -1.062169

8
Ref/Inputs_G1/CH3SH.xyz Normal file
View File

@ -0,0 +1,8 @@
6
0,1
C 0.000000 0.000000 0.000000
S 0.000000 0.000000 1.829390
H 1.335512 0.000000 1.995822
H -1.048998 0.000000 -0.301256
H 0.480253 0.895780 -0.395674
H 0.480253 -0.895780 -0.395674

0
Ref/Inputs_G1/CH4.g09_zmat → Ref/Inputs_G1/CH4.g09_not_sure_zmat
View File

11
Ref/Inputs_G1/CH4.xyz
View File

@ -1,7 +1,8 @@
4 4
0,1 0,1
C 0.00000000000000 0.00000000000000 0.00000000000000 C 0.000000 0.000000 0.000000
H 1.19124933910072 1.19124933910072 1.19124933910072 H 0.000000 0.000000 1.091854
H -1.19124933910072 -1.19124933910072 1.19124933910072 H 1.029410 0.000000 -0.363951
H 1.19124933910072 -1.19124933910072 -1.19124933910072 H -0.514705 0.891495 -0.363951
H -1.19124933910072 1.19124933910072 -1.19124933910072 H -0.514705 -0.891495 -0.363951

0
Ref/Inputs_G1/CO2.g09_zmat → Ref/Inputs_G1/CO2.g09_not_sure_zmat
View File

6
Ref/Inputs_G1/CO2.xyz Normal file
View File

@ -0,0 +1,6 @@
3
0,1
C 0.000000 0.000000 0.000000
O 0.000000 0.000000 1.162879
O 0.000000 0.000000 -1.162879

0
Ref/Inputs_G1/H2S.g09_zmat → Ref/Inputs_G1/H2S.g09_not_sure_zmat
View File

5
Ref/Inputs_G1/H2S.xyz Normal file
View File

@ -0,0 +1,5 @@
3
0,1
S 0.000000 0.000000 0.000000
H 0.971148 0.000000 0.930996
H -0.971148 0.000000 0.930996

0
Ref/Inputs_G1/H3COH.g09_zmat → Ref/Inputs_G1/H3COH.g09_not_sure_zmat
View File

8
Ref/Inputs_G1/H3COH.xyz Normal file
View File

@ -0,0 +1,8 @@
6
0,1
C 0.000000 0.000000 0.000000
O 0.000000 0.000000 1.415268
H 1.046033 0.000000 -0.318621
H -0.915011 0.000000 1.709947
H -0.484190 -0.891768 -0.425597
H -0.484190 0.891768 -0.425597

16
Ref/Inputs_G1/H3CSH.zmt
View File

@ -1,16 +0,0 @@
C
S 1 CS
H 2 SH 1 CSH
H 1 CHA 2 HACS 3 180.
X 1 1. 2 XCS 3 0.
H 1 CHB 5 HALF 2 90.
H 1 CHB 5 HALF 2 -90.
CS 1.82939003
SH 1.34584251
CHA 1.09139903
CHB 1.09069821
CSH 97.1035912
HACS 106.02325623
XCS 129.48465195
HALF 55.21415843

0
Ref/Inputs_G1/HCN.g09_zmat → Ref/Inputs_G1/HCN.g09_not_sure_zmat
View File

5
Ref/Inputs_G1/HCN.xyz Normal file
View File

@ -0,0 +1,5 @@
3
0,1
C 0.000000 0.000000 0.000000
N 0.000000 0.000000 1.151742
H 0.000000 0.000000 -1.066588

0
Ref/Inputs_G1/N2H4.g09_zmat → Ref/Inputs_G1/N2H4.g09_not_sure_zmat
View File

8
Ref/Inputs_G1/N2H4.xyz Normal file
View File

@ -0,0 +1,8 @@
6
0,1
N 0.000000 0.000000 0.000000
N 0.000000 0.000000 1.436877
H 0.947289 0.000000 -0.375319
H -0.428970 0.871819 -0.293328
H 0.838991 0.439829 1.812196
H 0.024859 -0.971321 1.730205

0
Ref/Inputs_G1/NH3.g09_zmat → Ref/Inputs_G1/NH3.g09_not_sure_zmat
View File

6
Ref/Inputs_G1/NH3.xyz Normal file
View File

@ -0,0 +1,6 @@
4
0,1
N 0.000000 0.000000 0.000000
H 0.934507 0.000000 -0.401722
H -0.467254 -0.809307 -0.401722
H -0.467254 0.809307 -0.401722

0
Ref/Inputs_G1/PH2.g09_zmat → Ref/Inputs_G1/PH2.g09_not_sure_zmat
View File

5
Ref/Inputs_G1/PH2.xyz Normal file
View File

@ -0,0 +1,5 @@
3
0,2
P 0.000000 0.000000 0.000000
H 1.022856 0.000000 0.994923
H -1.022856 0.000000 0.994923

7
Ref/Inputs_G1/PH2.zmt
View File

@ -1,7 +0,0 @@
P
X 1 1.
H 1 R 2 A
H 1 R 2 A 3 180.
R 1.42692167
A 45.79311753

0
Ref/Inputs_G1/PH3.g09_zmat → Ref/Inputs_G1/PH3.g09_not_sure_zmat
View File

7
Ref/Inputs_G1/PH3.xyz Normal file
View File

@ -0,0 +1,7 @@
4
0,1
P 0.000000 0.000000 0.000000
H 1.193330 0.000000 -0.773437
H -0.596665 -1.033455 -0.773437
H -0.596665 1.033455 -0.773437

4
Ref/Inputs_G1/README
View File

@ -1,4 +0,0 @@
First create the ezfio for all set of molecule:
./create_ezfio_from_g09_xyz.sh cc-pvdz # here in the cc-pvdz basis for instance
then shoot the ROHF and DFT correction
sbatch script_G2_VD.sh

0
Ref/Inputs_G1/SiH3.g09_zmat → Ref/Inputs_G1/SiH3.g09_not_sure_zmat
View File

6
Ref/Inputs_G1/SiH3.xyz Normal file
View File

@ -0,0 +1,6 @@
4
0,2
Si 0.000000 0.000000 0.000000
H 1.413007 0.000000 -0.456141
H -0.706504 -1.223700 -0.456141
H -0.706504 1.223700 -0.456141

57
Ref/Inputs_G1/atomization_energies
View File

@ -1,57 +0,0 @@
# atomization energies (in kJ/mol) for valence only or including core-valence effects
val full
BeH 212.50 212.50
C2H2 1685.16 1695.79
C2H4 2348.65 2358.75
C2H6 2971.49 2981.64
CH 350.91 351.60
CH2_1A1 755.71 757.45
CH2_3B1 793.88 797.23
CH3 1282.77 1287.21
CH3Cl 1650.66 1656.17
CH4 1752.56 1757.82
CN 753.39 758.56
CO 1083.14 1087.57
CO2 1625.87 1633.95
CS 715.40 719.47
Cl2 247.16 248.22
ClF 261.80 262.43
ClO 270.00 271.20
F2 162.15 162.31
H2CO 1561.51 1567.43
H2O 973.05 974.94
H2O2 1124.05 1126.34
H2S 766.92 768.72
H3COH 2141.49 2147.84
H3CSH 4016.15 4038.49
HCN 1303.41 1310.97
HCO 1164.33 1169.59
HCl 448.52 449.58
HF 592.09 593.02
HOCl 693.67 695.38
Li2 101.24 101.24
LiF 583.12 583.99
LiH 242.27 242.27
N2 951.59 955.82
N2H4 1827.15 1832.69
NH 346.38 347.02
NH2 761.30 762.95
NH3 1242.94 1245.99
NO 636.75 639.28
Na2 71.55 71.78
NaCl 411.98 412.96
O2 504.36 505.88
OH 447.50 448.30
P2 485.14 489.29
PH2 644.21 645.47
PH3 1010.33 1012.24
S2 431.42 433.94
SO 526.33 528.72
SO2 1086.86 1091.61
Si2 431.42 433.94
Si2H6 2626.11 2631.54
SiH2_1A1 642.99 643.11
SiH2_3B1 557.56 555.72
SiH3 954.30 953.44
SiH4 1358.08 1357.91
SiO 804.83 809.19

19
Ref/Inputs_G1/produce_HF.sh Executable file
View File

@ -0,0 +1,19 @@
source list_molecules
source list_atoms
basis=$1
rm data_HF_$basis
#for i in $list_atom
# do
# file="${basis}/${i}.ezfio.scf_2.out"
# EHF=`grep "SCF energy" $file | cut -d "y" -f 2`
# echo $i $EHF >> data_HF_$basis
#done
for i in $list_mol
do
file="${basis}/${i}.ezfio.scf_2.out"
EHF=`grep "SCF energy" $file | cut -d "y" -f 2`
echo $i $EHF >> data_HF_$basis
done

10
Ref/Inputs_G1/produce_tables_g09.sh Executable file
View File

@ -0,0 +1,10 @@
for i in *.out
do
system=${i%.out}
echo $system
file=$i
EHF=`grep "E(ROHF) = -76.0265262687" $file | cut -d "=" -f 2 | cut -d "A" -f 1`
ECCSDT=`grep "CCSD(T)=" $file | tail -1 | cut -d ")" -f 2 | cut -d "=" -f 2 | cut -d "\\" -f 1`
done

1
Ref/Inputs_G1/script_G2_VD.sh
View File

@ -48,7 +48,6 @@ for i in *ezfio
qp_set_frozen_core ${ezfio} qp_set_frozen_core ${ezfio}
qp_run cis $ezfio | tee ${ezfio}.cis.out qp_run cis $ezfio | tee ${ezfio}.cis.out
qp_run save_natorb $ezfio | tee ${ezfio}.natorb.out qp_run save_natorb $ezfio | tee ${ezfio}.natorb.out
qp_run scf $ezfio | tee ${ezfio}.scf_1.out
qp_run scf $ezfio | tee ${ezfio}.scf_2.out qp_run scf $ezfio | tee ${ezfio}.scf_2.out
qp_run all_mu_of_r_corrections ${ezfio} | tee ${ezfio}.DFT.out qp_run all_mu_of_r_corrections ${ezfio} | tee ${ezfio}.DFT.out