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eginer 2019-04-05 16:07:41 +02:00
parent c360944527
commit 4a514a24c4
7 changed files with 3052 additions and 3072 deletions
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4
Big_data/Mixed_core/v5z/data_CC_v5z
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@ -34,7 +34,7 @@ HF -100.38516639
HOCl -535.46148098 HOCl -535.46148098
Li -7.4599075343 Li -7.4599075343
Li2 -14.960032036 Li2 -14.960032036
LiF -107.3121355 LiF -107.34273165
LiH -8.053550558 LiH -8.053550558
Mg -199.64859005 Mg -199.64859005
N -54.527791813 N -54.527791813
@ -46,7 +46,7 @@ NH3 -56.499355856
NO -129.76693035 NO -129.76693035
Na -161.95899378 Na -161.95899378
Na2 -323.95361179 Na2 -323.95361179
NaCl -621.71541387 NaCl -621.81958143
O -74.999993617 O -74.999993617
O2 -150.18868819 O2 -150.18868819
OH -75.669540217 OH -75.669540217

4
Big_data/Mixed_core/v5z/data_CC_v5z_g09
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@ -34,7 +34,7 @@ HF -0.10038516639D+03
HOCl -0.53546148098D+03 HOCl -0.53546148098D+03
Li -0.74599075343D+01 Li -0.74599075343D+01
Li2 -0.14960032036D+02 Li2 -0.14960032036D+02
LiF -0.10731213550D+03 LiF -0.10734273165D+03
LiH -0.80535505580D+01 LiH -0.80535505580D+01
Mg -0.19964859005D+03 Mg -0.19964859005D+03
N -0.54527791813D+02 N -0.54527791813D+02
@ -46,7 +46,7 @@ NH3 -0.56499355856D+02
NO -0.12976693035D+03 NO -0.12976693035D+03
Na -0.16195899378D+03 Na -0.16195899378D+03
Na2 -0.32395361179D+03 Na2 -0.32395361179D+03
NaCl -0.62171541387D+03 NaCl -0.62181958143D+03
O -0.74999993617D+02 O -0.74999993617D+02
O2 -0.15018868819D+03 O2 -0.15018868819D+03
OH -0.75669540217D+02 OH -0.75669540217D+02

4
G09/Mixed_core/Molecules/v5z/LiF.inp
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@ -1,6 +1,6 @@
%nproc=24
%mem=100GB %mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint %nproc=24
#p ROCCSD(T,Window=(2,0)) cc-pV5Z pop=full gfprint
G2 G2

2092
G09/Mixed_core/Molecules/v5z/LiF.out
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File diff suppressed because it is too large Load Diff

4
G09/Mixed_core/Molecules/v5z/NaCl.inp
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@ -1,6 +1,6 @@
%nproc=24
%mem=100GB %mem=100GB
#p ROCCSD(T) cc-pV5Z pop=full gfprint %nproc=24
#p ROCCSD(T,Window=(7,0)) cc-pV5Z pop=full gfprint
G2 G2

4012
G09/Mixed_core/Molecules/v5z/NaCl.out
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File diff suppressed because it is too large Load Diff

4
G09/Mixed_core/data_CC_v5z_g09
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@ -34,7 +34,7 @@ HF -0.10038516639D+03
HOCl -0.53546148098D+03 HOCl -0.53546148098D+03
Li -0.74599075343D+01 Li -0.74599075343D+01
Li2 -0.14960032036D+02 Li2 -0.14960032036D+02
LiF -0.10731213550D+03 LiF -0.10734273165D+03
LiH -0.80535505580D+01 LiH -0.80535505580D+01
Mg -0.19964859005D+03 Mg -0.19964859005D+03
N -0.54527791813D+02 N -0.54527791813D+02
@ -46,7 +46,7 @@ NH3 -0.56499355856D+02
NO -0.12976693035D+03 NO -0.12976693035D+03
Na -0.16195899378D+03 Na -0.16195899378D+03
Na2 -0.32395361179D+03 Na2 -0.32395361179D+03
NaCl -0.62171541387D+03 NaCl -0.62181958143D+03
O -0.74999993617D+02 O -0.74999993617D+02
O2 -0.15018868819D+03 O2 -0.15018868819D+03
OH -0.75669540217D+02 OH -0.75669540217D+02