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

added Big_data/Mixed_core/v5z

Browse Source
This commit is contained in:
eginer 2019-04-05 15:55:13 +02:00
parent 61a118bc11
commit c360944527
190 changed files with 2036916 additions and 196 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

68
Big_data/Mixed_core/v5z/data_CC_v5z Normal file
View File

@ -0,0 +1,68 @@
Be -14.646291827
BeH -15.228879596
C -37.788139553
C2H2 -77.215687228
C2H4 -78.468441934
C2H6 -79.705755121
CH -38.421203545
CH2_1A1 -39.074863007
CH2_3B1 -39.089996283
CH3 -39.775742563
CH3Cl -499.61476162
CH4 -40.454500878
CN -92.599097277
CO -113.19818728
CO2 -188.40308802
CS -435.72924644
Cl -459.69987351
Cl2 -919.49226732
ClF -559.45802101
ClO -534.79983994
F -99.66056543
F2 -199.38067475
H -0.499994535159
H2CO -114.38012741
H2O -76.369004983
H2O2 -151.42495641
H2S -398.96215392
H3COH -115.60107851
H3CSH -438.21142959
HCN -93.309295885
HCO -113.72870511
HCl -460.37011095
HF -100.38516639
HOCl -535.46148098
Li -7.4599075343
Li2 -14.960032036
LiF -107.3121355
LiH -8.053550558
Mg -199.64859005
N -54.527791813
N2 -109.41419115
N2H4 -111.74783323
NH -55.158830899
NH2 -55.816200805
NH3 -56.499355856
NO -129.76693035
Na -161.95899378
Na2 -323.95361179
NaCl -621.71541387
O -74.999993617
O2 -150.18868819
OH -75.669540217
P -340.82999252
P2 -681.84107137
PH2 -342.07402057
PH3 -342.71316297
S -397.67123347
S2 -795.50405018
SO -472.86821801
SO2 -548.07700413
Si -288.93887653
Si2 -577.99696723
Si2H6 -581.72839189
SiH2_1A1 -290.18294101
SiH2_3B1 -290.15048271
SiH3 -290.80125346
SiH4 -291.45487809
SiO -364.24145312

68
Big_data/Mixed_core/v5z/data_CC_v5z_g09 Normal file
View File

@ -0,0 +1,68 @@
Be -0.14646291827D+02
BeH -0.15228879596D+02
C -0.37788139553D+02
C2H2 -0.77215687228D+02
C2H4 -0.78468441934D+02
C2H6 -0.79705755121D+02
CH -0.38421203545D+02
CH2_1A1 -0.39074863007D+02
CH2_3B1 -0.39089996283D+02
CH3 -0.39775742563D+02
CH3Cl -0.49961476162D+03
CH4 -0.40454500878D+02
CN -0.92599097277D+02
CO -0.11319818728D+03
CO2 -0.18840308802D+03
CS -0.43572924644D+03
Cl -0.45969987351D+03
Cl2 -0.91949226732D+03
ClF -0.55945802101D+03
ClO -0.53479983994D+03
F -0.99660565430D+02
F2 -0.19938067475D+03
H -0.499994535159
H2CO -0.11438012741D+03
H2O -0.76369004983D+02
H2O2 -0.15142495641D+03
H2S -0.39896215392D+03
H3COH -0.11560107851D+03
H3CSH -0.43821142959D+03
HCN -0.93309295885D+02
HCO -0.11372870511D+03
HCl -0.46037011095D+03
HF -0.10038516639D+03
HOCl -0.53546148098D+03
Li -0.74599075343D+01
Li2 -0.14960032036D+02
LiF -0.10731213550D+03
LiH -0.80535505580D+01
Mg -0.19964859005D+03
N -0.54527791813D+02
N2 -0.10941419115D+03
N2H4 -0.11174783323D+03
NH -0.55158830899D+02
NH2 -0.55816200805D+02
NH3 -0.56499355856D+02
NO -0.12976693035D+03
Na -0.16195899378D+03
Na2 -0.32395361179D+03
NaCl -0.62171541387D+03
O -0.74999993617D+02
O2 -0.15018868819D+03
OH -0.75669540217D+02
P -0.34082999252D+03
P2 -0.68184107137D+03
PH2 -0.34207402057D+03
PH3 -0.34271316297D+03
S -0.39767123347D+03
S2 -0.79550405018D+03
SO -0.47286821801D+03
SO2 -0.54807700413D+03
Si -0.28893887653D+03
Si2 -0.57799696723D+03
Si2H6 -0.58172839189D+03
SiH2_1A1 -0.29018294101D+03
SiH2_3B1 -0.29015048271D+03
SiH3 -0.29080125346D+03
SiH4 -0.29145487809D+03
SiO -0.36424145312D+03

68
Big_data/Mixed_core/v5z/data_HF_v5z_g09 Normal file
View File

@ -0,0 +1,68 @@
Be -14.5730109355
BeH -15.1532047629
C -37.6886421809
C2H2 -76.8558862937
C2H4 -78.0704079968
C2H6 -79.2661092771
CH -38.2795094129
CH2_1A1 -38.8952035757
CH2_3B1 -38.9351031538
CH3 -39.5763164632
CH3Cl -499.156128492
CH4 -40.2167569582
CN -92.2253960336
CO -112.790248110
CO2 -187.724239930
CS -435.361318489
Cl -459.483778919
Cl2 -919.009327113
ClF -558.918332893
ClO -534.310722594
F -99.4111704814
F2 -198.775640052
H -0.499994535159
H2CO -113.923009495
H2O -76.0666368448
H2O2 -150.851719571
H2S -398.719437717
H3COH -115.100978596
H3CSH -437.765945269
HCN -92.9158703098
HCO -113.297657912
HCl -460.112261421
HF -100.070304539
HOCl -534.932859600
Li -7.43272230705
Li2 -14.8717973884
LiF -106.993025028
LiH -7.98732747344
Mg -199.614604991
N -54.4008511898
N2 -108.992535220
N2H4 -111.235408779
NH -54.9779928932
NH2 -55.5864556139
NH3 -56.2241278190
NO -129.300708165
Na -161.858638846
Na2 -323.715960048
NaCl -621.459585494
O -74.8122304070
O2 -149.667174197
OH -75.4223972774
P -340.718675375
P2 -681.499261382
PH2 -341.886857619
PH3 -342.493938363
S -397.507107256
S2 -795.091886582
SO -472.401622783
SO2 -547.321555654
Si -288.854436365
Si2 -577.779942455
Si2H6 -581.383995407
SiH2_1A1 -290.034915857
SiH2_3B1 -290.026581790
SiH3 -290.644935963
SiH4 -291.267988280
SiO -363.854107205

50
Big_data/Mixed_core/v5z/produce_data_DFT.py Executable file
View File

@ -0,0 +1,50 @@
#!/usr/bin/env python2
import sys
basis = sys.argv[1]
filecc = "data_CC_"+basis+"_g09"
#fileLDA = "data_LDA_"+basis
#filePBE = "data_PBE_"+basis
cc = []
LDA_ful = []
LDA_val = []
PBE_ful = []
PBE_val = []
system = []
with open(filecc, "r") as fp:
for line in fp:
a=line.split()
system.append(a[0])
b = a[1].replace("D","E")
cc.append(float(b))
#with open(fileLDA, "r") as fp:
# for line in fp:
# a=line.split()
# LDA_ful.append(float(a[1]))
# LDA_val.append(float(a[2]))
#with open(filePBE, "r") as fp:
# for line in fp:
# a=line.split()
# PBE_ful.append(float(a[1]))
# PBE_val.append(float(a[2]))
file_output_cc = open("data_CC_"+basis,"w+")
#file_output_LDA_ful = open("data_CC+LDA_ful_"+basis,"w+")
#file_output_LDA_val = open("data_CC+LDA_val_"+basis,"w+")
#file_output_PBE_ful = open("data_CC+PBE_ful_"+basis,"w+")
#file_output_PBE_val = open("data_CC+PBE_val_"+basis,"w+")
icount = 0
for e in cc:
file_output_cc.write(system[icount]+' '+str(e) +'\n')
#file_output_LDA_ful.write(system[icount]+' '+str(e + LDA_ful[icount]) +'\n')
#file_output_LDA_val.write(system[icount]+' '+str(e + LDA_val[icount]) +'\n')
#file_output_PBE_ful.write(system[icount]+' '+str(e + PBE_ful[icount]) +'\n')
#file_output_PBE_val.write(system[icount]+' '+str(e + PBE_val[icount]) +'\n')
icount += 1

5435
G09/Mixed_core/Atoms/v5z/Na.out
View File

File diff suppressed because it is too large Load Diff

11
G09/Mixed_core/Molecules/v5z/BeH.inp Normal file
View File

@ -0,0 +1,11 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,2
Be
H,1,RBEH
RBEH=1.34380733

12295
G09/Mixed_core/Molecules/v5z/BeH.out Normal file
View File

File diff suppressed because it is too large Load Diff

5
G09/Mixed_core/Molecules/v5z/BeH.xyz Normal file
View File

@ -0,0 +1,5 @@
0,2
Be
H,1,RBEH
RBEH=1.34380733

16
G09/Mixed_core/Molecules/v5z/C2H2.inp Normal file
View File

@ -0,0 +1,16 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
C
C,1,CC
X,2,1.,1,90.
H,2,CH,3,90.,1,180.,0
X,1,1.,2,90.,3,180.,0
H,1,CH,5,90.,2,180.,0
CC=1.1989086
CH=1.06216907

45167
G09/Mixed_core/Molecules/v5z/C2H2.out Normal file
View File

File diff suppressed because it is too large Load Diff

10
G09/Mixed_core/Molecules/v5z/C2H2.xyz Normal file
View File

@ -0,0 +1,10 @@
0,1
C
C,1,CC
X,2,1.,1,90.
H,2,CH,3,90.,1,180.,0
X,1,1.,2,90.,3,180.,0
H,1,CH,5,90.,2,180.,0
CC=1.1989086
CH=1.06216907

17
G09/Mixed_core/Molecules/v5z/C2H4.inp Normal file
View File

@ -0,0 +1,17 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
C
C,1,RCC
H,1,RCH,2,HCC
H,1,RCH,2,HCC,3,180.,0
H,2,RCH,1,HCC,3,0.,0
H,2,RCH,1,HCC,3,180.,0
RCC=1.32718886
RCH=1.08577456
HCC=121.95017938

84085
G09/Mixed_core/Molecules/v5z/C2H4.out Normal file
View File

File diff suppressed because it is too large Load Diff

11
G09/Mixed_core/Molecules/v5z/C2H4.xyz Normal file
View File

@ -0,0 +1,11 @@
0,1
C
C,1,RCC
H,1,RCH,2,HCC
H,1,RCH,2,HCC,3,180.,0
H,2,RCH,1,HCC,3,0.,0
H,2,RCH,1,HCC,3,180.,0
RCC=1.32718886
RCH=1.08577456
HCC=121.95017938

19
G09/Mixed_core/Molecules/v5z/C2H6.inp Normal file
View File

@ -0,0 +1,19 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
C
C,1,AA
H,1,AH,2,HAA
H,1,AH,2,HAA,3,120.,0
H,1,AH,2,HAA,3,-120.,0
H,2,AH,1,HAA,3,180.,0
H,2,AH,1,HAA,6,120.,0
H,2,AH,1,HAA,6,-120.,0
AA=1.53003633
AH=1.09484731
HAA=111.3741399

135069
G09/Mixed_core/Molecules/v5z/C2H6.out Normal file
View File

File diff suppressed because it is too large Load Diff

13
G09/Mixed_core/Molecules/v5z/C2H6.xyz Normal file
View File

@ -0,0 +1,13 @@
0,1
C
C,1,AA
H,1,AH,2,HAA
H,1,AH,2,HAA,3,120.,0
H,1,AH,2,HAA,3,-120.,0
H,2,AH,1,HAA,3,180.,0
H,2,AH,1,HAA,6,120.,0
H,2,AH,1,HAA,6,-120.,0
AA=1.53003633
AH=1.09484731
HAA=111.3741399

11
G09/Mixed_core/Molecules/v5z/CH.inp Normal file
View File

@ -0,0 +1,11 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,2
C
H,1,RCH
RCH=1.13062603

12274
G09/Mixed_core/Molecules/v5z/CH.out Normal file
View File

File diff suppressed because it is too large Load Diff

5
G09/Mixed_core/Molecules/v5z/CH.xyz Normal file
View File

@ -0,0 +1,5 @@
0,2
C
H,1,RCH
RCH=1.13062603

13
G09/Mixed_core/Molecules/v5z/CH2_1A1.inp Normal file
View File

@ -0,0 +1,13 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
C
H,1,CH
H,1,CH,2,HCH
CH=1.11792921
HCH=99.85526193

22187
G09/Mixed_core/Molecules/v5z/CH2_1A1.out Normal file
View File

File diff suppressed because it is too large Load Diff

7
G09/Mixed_core/Molecules/v5z/CH2_1A1.xyz Normal file
View File

@ -0,0 +1,7 @@
0,1
C
H,1,CH
H,1,CH,2,HCH
CH=1.11792921
HCH=99.85526193

13
G09/Mixed_core/Molecules/v5z/CH2_3B1.inp Normal file
View File

@ -0,0 +1,13 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,3
C
H,1,RCH
H,1,RCH,2,HCH
RCH=1.08097342
HCH=133.83742404

22224
G09/Mixed_core/Molecules/v5z/CH2_3B1.out Normal file
View File

File diff suppressed because it is too large Load Diff

7
G09/Mixed_core/Molecules/v5z/CH2_3B1.xyz Normal file
View File

@ -0,0 +1,7 @@
0,3
C
H,1,RCH
H,1,RCH,2,HCH
RCH=1.08097342
HCH=133.83742404

13
G09/Mixed_core/Molecules/v5z/CH3.inp Normal file
View File

@ -0,0 +1,13 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,2
C
H,1,CH
H,1,CH,2,120.
H,1,CH,2,120.,3,180.,0
CH=1.08130823

35128
G09/Mixed_core/Molecules/v5z/CH3.out Normal file
View File

File diff suppressed because it is too large Load Diff

7
G09/Mixed_core/Molecules/v5z/CH3.xyz Normal file
View File

@ -0,0 +1,7 @@
0,2
C
H,1,CH
H,1,CH,2,120.
H,1,CH,2,120.,3,180.,0
CH=1.08130823

16
G09/Mixed_core/Molecules/v5z/CH3Cl.inp Normal file
View File

@ -0,0 +1,16 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
C
Cl,1,CCl
H,1,CH,2,HCCl
H,1,CH,2,HCCl,3,120.,0
H,1,CH,2,HCCl,3,240.,0
CCl=1.79885648
CH=1.08881113
HCCl=108.3077969

64618
G09/Mixed_core/Molecules/v5z/CH3Cl.out Normal file
View File

File diff suppressed because it is too large Load Diff

10
G09/Mixed_core/Molecules/v5z/CH3Cl.xyz Normal file
View File

@ -0,0 +1,10 @@
0,1
C
Cl,1,CCl
H,1,CH,2,HCCl
H,1,CH,2,HCCl,3,120.,0
H,1,CH,2,HCCl,3,240.,0
CCl=1.79885648
CH=1.08881113
HCCl=108.3077969

23
G09/Mixed_core/Molecules/v5z/CH3SH.inp Normal file
View File

@ -0,0 +1,23 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
C
S,1,CS
H,2,SH,1,CSH
H,1,CHA,2,HACS,3,180.,0
X,1,1.,2,XCS,3,0.,0
H,1,CHB,5,HALF,2,90.,0
H,1,CHB,5,HALF,2,-90.,0
CS=1.82939003
SH=1.34584251
CHA=1.09139903
CHB=1.09069821
CSH=97.1035912
HACS=106.02325623
XCS=129.48465195
HALF=55.21415843

85830
G09/Mixed_core/Molecules/v5z/CH3SH.out Normal file
View File

File diff suppressed because it is too large Load Diff

17
G09/Mixed_core/Molecules/v5z/CH3SH.xyz Normal file
View File

@ -0,0 +1,17 @@
0,1
C
S,1,CS
H,2,SH,1,CSH
H,1,CHA,2,HACS,3,180.,0
X,1,1.,2,XCS,3,0.,0
H,1,CHB,5,HALF,2,90.,0
H,1,CHB,5,HALF,2,-90.,0
CS=1.82939003
SH=1.34584251
CHA=1.09139903
CHB=1.09069821
CSH=97.1035912
HACS=106.02325623
XCS=129.48465195
HALF=55.21415843

14
G09/Mixed_core/Molecules/v5z/CH4.inp Normal file
View File

@ -0,0 +1,14 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
C
H,1,RCH
H,1,RCH,2,109.47122063
H,1,RCH,2,109.47122063,3,109.47122063,1
H,1,RCH,2,109.47122063,3,109.47122063,-1
RCH=1.09185419

51054
G09/Mixed_core/Molecules/v5z/CH4.out Normal file
View File

File diff suppressed because it is too large Load Diff

8
G09/Mixed_core/Molecules/v5z/CH4.xyz Normal file
View File

@ -0,0 +1,8 @@
0,1
C
H,1,RCH
H,1,RCH,2,109.47122063
H,1,RCH,2,109.47122063,3,109.47122063,1
H,1,RCH,2,109.47122063,3,109.47122063,-1
RCH=1.09185419

23
G09/Mixed_core/Molecules/v5z/CH4O.inp Normal file
View File

@ -0,0 +1,23 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
C
O,1,AB
H,1,AH3,2,H3AB
H,2,BH9,1,H9BA,3,180.,0
X,1,1.,2,BAH12,3,180.,0
H,1,AH1,5,H1AH2,2,90.,0
H,1,AH1,5,H1AH2,2,-90.,0
AB=1.41526798
AH1=1.10037418
AH3=1.09348232
BH9=0.96129158
H1AH2=54.13726394
BAH12=131.31510075
H3AB=106.94071399
H9BA=107.8511363

84071
G09/Mixed_core/Molecules/v5z/CH4O.out Normal file
View File

File diff suppressed because it is too large Load Diff

17
G09/Mixed_core/Molecules/v5z/CH4O.xyz Normal file
View File

@ -0,0 +1,17 @@
0,1
C
O,1,AB
H,1,AH3,2,H3AB
H,2,BH9,1,H9BA,3,180.,0
X,1,1.,2,BAH12,3,180.,0
H,1,AH1,5,H1AH2,2,90.,0
H,1,AH1,5,H1AH2,2,-90.,0
AB=1.41526798
AH1=1.10037418
AH3=1.09348232
BH9=0.96129158
H1AH2=54.13726394
BAH12=131.31510075
H3AB=106.94071399
H9BA=107.8511363

11
G09/Mixed_core/Molecules/v5z/CN.inp Normal file
View File

@ -0,0 +1,11 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,2
C
N,1,R
R=1.16945125

18492
G09/Mixed_core/Molecules/v5z/CN.out Normal file
View File

File diff suppressed because it is too large Load Diff

5
G09/Mixed_core/Molecules/v5z/CN.xyz Normal file
View File

@ -0,0 +1,5 @@
0,2
C
N,1,R
R=1.16945125

11
G09/Mixed_core/Molecules/v5z/CO.inp Normal file
View File

@ -0,0 +1,11 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
O
C,1,RCO
RCO=1.1309114

18388
G09/Mixed_core/Molecules/v5z/CO.out Normal file
View File

File diff suppressed because it is too large Load Diff

5
G09/Mixed_core/Molecules/v5z/CO.xyz Normal file
View File

@ -0,0 +1,5 @@
0,1
O
C,1,RCO
RCO=1.1309114

13
G09/Mixed_core/Molecules/v5z/CO2.inp Normal file
View File

@ -0,0 +1,13 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
C
O,1,R
X,1,1.,2,90.
O,1,R,3,90.,2,180.,0
R=1.16287946

39645
G09/Mixed_core/Molecules/v5z/CO2.out Normal file
View File

File diff suppressed because it is too large Load Diff

7
G09/Mixed_core/Molecules/v5z/CO2.xyz Normal file
View File

@ -0,0 +1,7 @@
0,1
C
O,1,R
X,1,1.,2,90.
O,1,R,3,90.,2,180.,0
R=1.16287946

11
G09/Mixed_core/Molecules/v5z/CS.inp Normal file
View File

@ -0,0 +1,11 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
C
S,1,CS
CS=1.54093216

19227
G09/Mixed_core/Molecules/v5z/CS.out Normal file
View File

File diff suppressed because it is too large Load Diff

5
G09/Mixed_core/Molecules/v5z/CS.xyz Normal file
View File

@ -0,0 +1,5 @@
0,1
C
S,1,CS
CS=1.54093216

11
G09/Mixed_core/Molecules/v5z/Cl2.inp Normal file
View File

@ -0,0 +1,11 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
Cl
Cl,1,R
R=2.01648224

19860
G09/Mixed_core/Molecules/v5z/Cl2.out Normal file
View File

File diff suppressed because it is too large Load Diff

5
G09/Mixed_core/Molecules/v5z/Cl2.xyz Normal file
View File

@ -0,0 +1,5 @@
0,1
Cl
Cl,1,R
R=2.01648224

11
G09/Mixed_core/Molecules/v5z/ClF.inp Normal file
View File

@ -0,0 +1,11 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
F
Cl,1,R1
R1=1.64275079

19216
G09/Mixed_core/Molecules/v5z/ClF.out Normal file
View File

File diff suppressed because it is too large Load Diff

5
G09/Mixed_core/Molecules/v5z/ClF.xyz Normal file
View File

@ -0,0 +1,5 @@
0,1
F
Cl,1,R1
R1=1.64275079

11
G09/Mixed_core/Molecules/v5z/ClO.inp Normal file
View File

@ -0,0 +1,11 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,2
Cl
O,1,R
R=1.59262773

19353
G09/Mixed_core/Molecules/v5z/ClO.out Normal file
View File

File diff suppressed because it is too large Load Diff

5
G09/Mixed_core/Molecules/v5z/ClO.xyz Normal file
View File

@ -0,0 +1,5 @@
0,2
Cl
O,1,R
R=1.59262773

11
G09/Mixed_core/Molecules/v5z/F2.inp Normal file
View File

@ -0,0 +1,11 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
F
F,1,FF
FF=1.38792514

18387
G09/Mixed_core/Molecules/v5z/F2.out Normal file
View File

File diff suppressed because it is too large Load Diff

5
G09/Mixed_core/Molecules/v5z/F2.xyz Normal file
View File

@ -0,0 +1,5 @@
0,1
F
F,1,FF
FF=1.38792514

15
G09/Mixed_core/Molecules/v5z/H2CO.inp Normal file
View File

@ -0,0 +1,15 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
O
C,1,RCO
H,2,RH,1,THETA
H,2,RH,1,THETA,3,180.,0
RCO=1.19995954
THETA=122.47953272
RH=1.1108676

45196
G09/Mixed_core/Molecules/v5z/H2CO.out Normal file
View File

File diff suppressed because it is too large Load Diff

9
G09/Mixed_core/Molecules/v5z/H2CO.xyz Normal file
View File

@ -0,0 +1,9 @@
0,1
O
C,1,RCO
H,2,RH,1,THETA
H,2,RH,1,THETA,3,180.,0
RCO=1.19995954
THETA=122.47953272
RH=1.1108676

13
G09/Mixed_core/Molecules/v5z/H2O.inp Normal file
View File

@ -0,0 +1,13 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
O
H,1,OH
H,1,OH,2,HOH
OH=0.96210248
HOH=103.71685008

22188
G09/Mixed_core/Molecules/v5z/H2O.out Normal file
View File

File diff suppressed because it is too large Load Diff

7
G09/Mixed_core/Molecules/v5z/H2O.xyz Normal file
View File

@ -0,0 +1,7 @@
0,1
O
H,1,OH
H,1,OH,2,HOH
OH=0.96210248
HOH=103.71685008

16
G09/Mixed_core/Molecules/v5z/H2O2.inp Normal file
View File

@ -0,0 +1,16 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
O
O,1,AA
H,1,AH4,2,H4AA
H,2,AH4,1,H4AA,3,H4AAH8,0
AA=1.44582784
AH4=0.9672488
H4AA=100.44937014
H4AAH8=112.33679746

45200
G09/Mixed_core/Molecules/v5z/H2O2.out Normal file
View File

File diff suppressed because it is too large Load Diff

10
G09/Mixed_core/Molecules/v5z/H2O2.xyz Normal file
View File

@ -0,0 +1,10 @@
0,1
O
O,1,AA
H,1,AH4,2,H4AA
H,2,AH4,1,H4AA,3,H4AAH8,0
AA=1.44582784
AH4=0.9672488
H4AA=100.44937014
H4AAH8=112.33679746

14
G09/Mixed_core/Molecules/v5z/H2S.inp Normal file
View File

@ -0,0 +1,14 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
S
X,1,1.
H,1,R,2,A
H,1,R,2,A,3,180.,0
R=1.34531822
A=46.20925632

22867
G09/Mixed_core/Molecules/v5z/H2S.out Normal file
View File

File diff suppressed because it is too large Load Diff

8
G09/Mixed_core/Molecules/v5z/H2S.xyz Normal file
View File

@ -0,0 +1,8 @@
0,1
S
X,1,1.
H,1,R,2,A
H,1,R,2,A,3,180.,0
R=1.34531822
A=46.20925632

23
G09/Mixed_core/Molecules/v5z/H3COH.inp Normal file
View File

@ -0,0 +1,23 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
C
O,1,AB
H,1,AH3,2,H3AB
H,2,BH9,1,H9BA,3,180.,0
X,1,1.,2,BAH12,3,180.,0
H,1,AH1,5,H1AH2,2,90.,0
H,1,AH1,5,H1AH2,2,-90.,0
AB=1.41526798
AH1=1.10037418
AH3=1.09348232
BH9=0.96129158
H1AH2=54.13726394
BAH12=131.31510075
H3AB=106.94071399
H9BA=107.8511363

84125
G09/Mixed_core/Molecules/v5z/H3COH.out Normal file
View File

File diff suppressed because it is too large Load Diff

17
G09/Mixed_core/Molecules/v5z/H3COH.xyz Normal file
View File

@ -0,0 +1,17 @@
0,1
C
O,1,AB
H,1,AH3,2,H3AB
H,2,BH9,1,H9BA,3,180.,0
X,1,1.,2,BAH12,3,180.,0
H,1,AH1,5,H1AH2,2,90.,0
H,1,AH1,5,H1AH2,2,-90.,0
AB=1.41526798
AH1=1.10037418
AH3=1.09348232
BH9=0.96129158
H1AH2=54.13726394
BAH12=131.31510075
H3AB=106.94071399
H9BA=107.8511363

23
G09/Mixed_core/Molecules/v5z/H3CSH.inp Normal file
View File

@ -0,0 +1,23 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
C
S,1,CS
H,2,SH,1,CSH
H,1,CHA,2,HACS,3,180.,0
X,1,1.,2,XCS,3,0.,0
H,1,CHB,5,HALF,2,90.,0
H,1,CHB,5,HALF,2,-90.,0
CS=1.82939003
SH=1.34584251
CHA=1.09139903
CHB=1.09069821
CSH=97.1035912
HACS=106.02325623
XCS=129.48465195
HALF=55.21415843

85831
G09/Mixed_core/Molecules/v5z/H3CSH.out Normal file
View File

File diff suppressed because it is too large Load Diff

17
G09/Mixed_core/Molecules/v5z/H3CSH.xyz Normal file
View File

@ -0,0 +1,17 @@
0,1
C
S,1,CS
H,2,SH,1,CSH
H,1,CHA,2,HACS,3,180.,0
X,1,1.,2,XCS,3,0.,0
H,1,CHB,5,HALF,2,90.,0
H,1,CHB,5,HALF,2,-90.,0
CS=1.82939003
SH=1.34584251
CHA=1.09139903
CHB=1.09069821
CSH=97.1035912
HACS=106.02325623
XCS=129.48465195
HALF=55.21415843

14
G09/Mixed_core/Molecules/v5z/HCN.inp Normal file
View File

@ -0,0 +1,14 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
C
N,1,AB
X,1,1.,2,90.
H,1,AH,3,90.,2,180.,0
AB=1.15174191
AH=1.06658792

30270
G09/Mixed_core/Molecules/v5z/HCN.out Normal file
View File

File diff suppressed because it is too large Load Diff

8
G09/Mixed_core/Molecules/v5z/HCN.xyz Normal file
View File

@ -0,0 +1,8 @@
0,1
C
N,1,AB
X,1,1.,2,90.
H,1,AH,3,90.,2,180.,0
AB=1.15174191
AH=1.06658792

14
G09/Mixed_core/Molecules/v5z/HCO.inp Normal file
View File

@ -0,0 +1,14 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,2
C
O,1,CO
H,1,CH,2,HCO
CO=1.17621067
CH=1.12859543
HCO=124.03532275

30360
G09/Mixed_core/Molecules/v5z/HCO.out Normal file
View File

File diff suppressed because it is too large Load Diff

8
G09/Mixed_core/Molecules/v5z/HCO.xyz Normal file
View File

@ -0,0 +1,8 @@
0,2
C
O,1,CO
H,1,CH,2,HCO
CO=1.17621067
CH=1.12859543
HCO=124.03532275

11
G09/Mixed_core/Molecules/v5z/HCl.inp Normal file
View File

@ -0,0 +1,11 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
Cl
H,1,R
R=1.28367324

12763
G09/Mixed_core/Molecules/v5z/HCl.out Normal file
View File

File diff suppressed because it is too large Load Diff

5
G09/Mixed_core/Molecules/v5z/HCl.xyz Normal file
View File

@ -0,0 +1,5 @@
0,1
Cl
H,1,R
R=1.28367324

11
G09/Mixed_core/Molecules/v5z/HF.inp Normal file
View File

@ -0,0 +1,11 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
F
H,1,R
R=0.91945793

12253
G09/Mixed_core/Molecules/v5z/HF.out Normal file
View File

File diff suppressed because it is too large Load Diff

5
G09/Mixed_core/Molecules/v5z/HF.xyz Normal file
View File

@ -0,0 +1,5 @@
0,1
F
H,1,R
R=0.91945793

14
G09/Mixed_core/Molecules/v5z/HOCl.inp Normal file
View File

@ -0,0 +1,14 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
O
H,1,OH
Cl,1,OCl,2,HOCl
OH=0.96804646
OCl=1.7074574
HOCl=102.46612245

31356
G09/Mixed_core/Molecules/v5z/HOCl.out Normal file
View File

File diff suppressed because it is too large Load Diff

8
G09/Mixed_core/Molecules/v5z/HOCl.xyz Normal file
View File

@ -0,0 +1,8 @@
0,1
O
H,1,OH
Cl,1,OCl,2,HOCl
OH=0.96804646
OCl=1.7074574
HOCl=102.46612245

11
G09/Mixed_core/Molecules/v5z/Li2.inp Normal file
View File

@ -0,0 +1,11 @@
%nproc=24
%mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
Li
Li,1,R
R=2.72127987

18390
G09/Mixed_core/Molecules/v5z/Li2.out Normal file
View File

File diff suppressed because it is too large Load Diff

Some files were not shown because too many files have changed in this diff Show More