mirror of
https://github.com/pfloos/quack
synced 2024-06-29 16:34:52 +02:00
scan diatomics
This commit is contained in:
parent
f17760ce6f
commit
bc834c0466
|
|
@ -1,5 +1,5 @@
|
||||||
# nAt nEla nElb nCore nRyd
|
# nAt nEla nElb nCore nRyd
|
||||||
2 6 6 0 0
|
2 6 6 0 0
|
||||||
# Znuc x y z
|
# Znuc x y z
|
||||||
Li 0. 0. 0.000
|
Li 0. 0. 0.
|
||||||
F 0. 0. 2.955
|
F 0. 0. 1.5
|
||||||
|
|
|
||||||
|
|
@ -1,5 +1,5 @@
|
||||||
# nAt nEla nElb nCore nRyd
|
# nAt nEla nElb nCore nRyd
|
||||||
2 2 2 0 0
|
2 2 2 0 0
|
||||||
# Znuc x y z
|
# Znuc x y z
|
||||||
Li 0. 0. 0.000
|
Li 0. 0. 0.
|
||||||
H 0. 0. 3.015
|
H 0. 0. 3.9
|
||||||
|
|
|
||||||
|
|
@ -1,5 +1,5 @@
|
||||||
# nAt nEla nElb nCore nRyd
|
# nAt nEla nElb nCore nRyd
|
||||||
2 7 7 0 0
|
2 7 7 0 0
|
||||||
# Znuc x y z
|
# Znuc x y z
|
||||||
N 0. 0. 0.
|
N 0. 0. 0.
|
||||||
N 0. 0. 2.2
|
N 0. 0. 3.5
|
||||||
|
|
|
||||||
90
extract.sh
90
extract.sh
|
|
@ -27,6 +27,14 @@ INPUT=$1
|
||||||
|
|
||||||
echo -e "\t" $HF "\t" $G0F2 "\t" $GF2 "\t" $G0W0 "\t" $evGW
|
echo -e "\t" $HF "\t" $G0F2 "\t" $GF2 "\t" $G0W0 "\t" $evGW
|
||||||
|
|
||||||
|
echo
|
||||||
|
echo '*** RPA@TDHF information: RPA, RPA1 & RPA3 ***'
|
||||||
|
RPA_TDHF=`grep "RPA@TDHF correlation energy =" $INPUT| cut -f2 -d"="`
|
||||||
|
RPA1_TDHF=`grep "RPA@TDHF correlation energy (singlet) =" $INPUT| cut -f2 -d"="`
|
||||||
|
RPA3_TDHF=`grep "RPA@TDHF correlation energy (triplet) =" $INPUT| cut -f2 -d"="`
|
||||||
|
|
||||||
|
echo -e "\t" $RPA_TDHF "\t" $RPA1_TDHF "\t" $RPA3_TDHF
|
||||||
|
|
||||||
echo
|
echo
|
||||||
echo '*** Ec@G0W0 information: RPA, GM, BSE1 & BSE3 ***'
|
echo '*** Ec@G0W0 information: RPA, GM, BSE1 & BSE3 ***'
|
||||||
RPA_G0W0=`grep "RPA@G0W0 correlation energy =" $INPUT| cut -f2 -d"="`
|
RPA_G0W0=`grep "RPA@G0W0 correlation energy =" $INPUT| cut -f2 -d"="`
|
||||||
|
|
@ -47,69 +55,69 @@ INPUT=$1
|
||||||
|
|
||||||
echo
|
echo
|
||||||
echo '*** CIS and TDHF excitation energy (singlet & triplet) ***'
|
echo '*** CIS and TDHF excitation energy (singlet & triplet) ***'
|
||||||
CIS1_1=`grep "| 1 |" $INPUT | head -1 | cut -f4 -d"|"`
|
CIS1_1=`grep "| 1 |" $INPUT | head -1 | cut -f3 -d"|"`
|
||||||
CIS3_1=`grep "| 1 |" $INPUT | head -2 | cut -f4 -d"|" | tail -1`
|
CIS3_1=`grep "| 1 |" $INPUT | head -2 | cut -f3 -d"|" | tail -1`
|
||||||
TDHF1_1=`grep "| 1 |" $INPUT | head -3 | cut -f4 -d"|" | tail -1`
|
TDHF1_1=`grep "| 1 |" $INPUT | head -3 | cut -f3 -d"|" | tail -1`
|
||||||
TDHF3_1=`grep "| 1 |" $INPUT | head -4 | cut -f4 -d"|" | tail -1`
|
TDHF3_1=`grep "| 1 |" $INPUT | head -4 | cut -f3 -d"|" | tail -1`
|
||||||
echo -e "\t" $CIS1_1 "\t" $CIS3_1 "\t" $TDHF1_1 "\t" $TDHF3_1
|
echo -e "\t" $CIS1_1 "\t" $CIS3_1 "\t" $TDHF1_1 "\t" $TDHF3_1
|
||||||
|
|
||||||
CIS1_2=`grep "| 2 |" $INPUT | head -1 | cut -f4 -d"|"`
|
CIS1_2=`grep "| 2 |" $INPUT | head -1 | cut -f3 -d"|"`
|
||||||
CIS3_2=`grep "| 2 |" $INPUT | head -2 | cut -f4 -d"|" | tail -1`
|
CIS3_2=`grep "| 2 |" $INPUT | head -2 | cut -f3 -d"|" | tail -1`
|
||||||
TDHF1_2=`grep "| 2 |" $INPUT | head -3 | cut -f4 -d"|" | tail -1`
|
TDHF1_2=`grep "| 2 |" $INPUT | head -3 | cut -f3 -d"|" | tail -1`
|
||||||
TDHF3_2=`grep "| 2 |" $INPUT | head -4 | cut -f4 -d"|" | tail -1`
|
TDHF3_2=`grep "| 2 |" $INPUT | head -4 | cut -f3 -d"|" | tail -1`
|
||||||
echo -e "\t" $CIS1_2 "\t" $CIS3_2 "\t" $TDHF1_2 "\t" $TDHF3_2
|
echo -e "\t" $CIS1_2 "\t" $CIS3_2 "\t" $TDHF1_2 "\t" $TDHF3_2
|
||||||
|
|
||||||
CIS1_3=`grep "| 3 |" $INPUT | head -1 | cut -f4 -d"|"`
|
CIS1_3=`grep "| 3 |" $INPUT | head -1 | cut -f3 -d"|"`
|
||||||
CIS3_3=`grep "| 3 |" $INPUT | head -2 | cut -f4 -d"|" | tail -1`
|
CIS3_3=`grep "| 3 |" $INPUT | head -2 | cut -f3 -d"|" | tail -1`
|
||||||
TDHF1_3=`grep "| 3 |" $INPUT | head -3 | cut -f4 -d"|" | tail -1`
|
TDHF1_3=`grep "| 3 |" $INPUT | head -3 | cut -f3 -d"|" | tail -1`
|
||||||
TDHF3_3=`grep "| 3 |" $INPUT | head -4 | cut -f4 -d"|" | tail -1`
|
TDHF3_3=`grep "| 3 |" $INPUT | head -4 | cut -f3 -d"|" | tail -1`
|
||||||
echo -e "\t" $CIS1_3 "\t" $CIS3_3 "\t" $TDHF1_3 "\t" $TDHF3_3
|
echo -e "\t" $CIS1_3 "\t" $CIS3_3 "\t" $TDHF1_3 "\t" $TDHF3_3
|
||||||
|
|
||||||
CIS1_4=`grep "| 4 |" $INPUT | head -1 | cut -f4 -d"|"`
|
CIS1_4=`grep "| 4 |" $INPUT | head -1 | cut -f3 -d"|"`
|
||||||
CIS3_4=`grep "| 4 |" $INPUT | head -2 | cut -f4 -d"|" | tail -1`
|
CIS3_4=`grep "| 4 |" $INPUT | head -2 | cut -f3 -d"|" | tail -1`
|
||||||
TDHF1_4=`grep "| 4 |" $INPUT | head -3 | cut -f4 -d"|" | tail -1`
|
TDHF1_4=`grep "| 4 |" $INPUT | head -3 | cut -f3 -d"|" | tail -1`
|
||||||
TDHF3_4=`grep "| 4 |" $INPUT | head -4 | cut -f4 -d"|" | tail -1`
|
TDHF3_4=`grep "| 4 |" $INPUT | head -4 | cut -f3 -d"|" | tail -1`
|
||||||
echo -e "\t" $CIS1_4 "\t" $CIS3_4 "\t" $TDHF1_4 "\t" $TDHF3_4
|
echo -e "\t" $CIS1_4 "\t" $CIS3_4 "\t" $TDHF1_4 "\t" $TDHF3_4
|
||||||
|
|
||||||
CIS1_5=`grep "| 5 |" $INPUT | head -1 | cut -f4 -d"|"`
|
CIS1_5=`grep "| 5 |" $INPUT | head -1 | cut -f3 -d"|"`
|
||||||
CIS3_5=`grep "| 5 |" $INPUT | head -2 | cut -f4 -d"|" | tail -1`
|
CIS3_5=`grep "| 5 |" $INPUT | head -2 | cut -f3 -d"|" | tail -1`
|
||||||
TDHF1_5=`grep "| 5 |" $INPUT | head -3 | cut -f4 -d"|" | tail -1`
|
TDHF1_5=`grep "| 5 |" $INPUT | head -3 | cut -f3 -d"|" | tail -1`
|
||||||
TDHF3_5=`grep "| 5 |" $INPUT | head -4 | cut -f4 -d"|" | tail -1`
|
TDHF3_5=`grep "| 5 |" $INPUT | head -4 | cut -f3 -d"|" | tail -1`
|
||||||
echo -e "\t" $CIS1_5 "\t" $CIS3_5 "\t" $TDHF1_5 "\t" $TDHF3_5
|
echo -e "\t" $CIS1_5 "\t" $CIS3_5 "\t" $TDHF1_5 "\t" $TDHF3_5
|
||||||
|
|
||||||
echo
|
echo
|
||||||
echo '*** BSE@G0W0 and BSE@evGW excitation energy (singlet & triplet) ***'
|
echo '*** BSE@G0W0 and BSE@evGW excitation energy (singlet & triplet) ***'
|
||||||
G0W01_1=`grep "| 1 |" $INPUT | head -6 | cut -f4 -d"|" | tail -1`
|
G0W01_1=`grep "| 1 |" $INPUT | head -6 | cut -f3 -d"|" | tail -1`
|
||||||
G0W03_1=`grep "| 1 |" $INPUT | head -7 | cut -f4 -d"|" | tail -1`
|
G0W03_1=`grep "| 1 |" $INPUT | head -7 | cut -f3 -d"|" | tail -1`
|
||||||
evGW1_1=`grep "| 1 |" $INPUT | tail -2 | head -1 | cut -f4 -d"|"`
|
evGW1_1=`grep "| 1 |" $INPUT | tail -2 | head -1 | cut -f3 -d"|"`
|
||||||
evGW3_1=`grep "| 1 |" $INPUT | tail -1 | cut -f4 -d"|"`
|
evGW3_1=`grep "| 1 |" $INPUT | tail -1 | cut -f3 -d"|"`
|
||||||
echo -e "\t" $G0W01_1 "\t" $G0W03_1 "\t" $evGW1_1 "\t" $evGW3_1
|
echo -e "\t" $G0W01_1 "\t" $G0W03_1 "\t" $evGW1_1 "\t" $evGW3_1
|
||||||
|
|
||||||
G0W01_2=`grep "| 2 |" $INPUT | head -6 | cut -f4 -d"|" | tail -1`
|
G0W01_2=`grep "| 2 |" $INPUT | head -6 | cut -f3 -d"|" | tail -1`
|
||||||
G0W03_2=`grep "| 2 |" $INPUT | head -7 | cut -f4 -d"|" | tail -1`
|
G0W03_2=`grep "| 2 |" $INPUT | head -7 | cut -f3 -d"|" | tail -1`
|
||||||
evGW1_2=`grep "| 2 |" $INPUT | tail -2 | head -1 | cut -f4 -d"|"`
|
evGW1_2=`grep "| 2 |" $INPUT | tail -2 | head -1 | cut -f3 -d"|"`
|
||||||
evGW3_2=`grep "| 2 |" $INPUT | tail -1 | cut -f4 -d"|"`
|
evGW3_2=`grep "| 2 |" $INPUT | tail -1 | cut -f3 -d"|"`
|
||||||
echo -e "\t" $G0W01_2 "\t" $G0W03_2 "\t" $evGW1_2 "\t" $evGW3_2
|
echo -e "\t" $G0W01_2 "\t" $G0W03_2 "\t" $evGW1_2 "\t" $evGW3_2
|
||||||
|
|
||||||
G0W01_3=`grep "| 3 |" $INPUT | head -6 | cut -f4 -d"|" | tail -1`
|
G0W01_3=`grep "| 3 |" $INPUT | head -6 | cut -f3 -d"|" | tail -1`
|
||||||
G0W03_3=`grep "| 3 |" $INPUT | head -7 | cut -f4 -d"|" | tail -1`
|
G0W03_3=`grep "| 3 |" $INPUT | head -7 | cut -f3 -d"|" | tail -1`
|
||||||
evGW1_3=`grep "| 3 |" $INPUT | tail -2 | head -1 | cut -f4 -d"|"`
|
evGW1_3=`grep "| 3 |" $INPUT | tail -2 | head -1 | cut -f3 -d"|"`
|
||||||
evGW3_3=`grep "| 3 |" $INPUT | tail -1 | cut -f4 -d"|"`
|
evGW3_3=`grep "| 3 |" $INPUT | tail -1 | cut -f3 -d"|"`
|
||||||
echo -e "\t" $G0W01_3 "\t" $G0W03_3 "\t" $evGW1_3 "\t" $evGW3_3
|
echo -e "\t" $G0W01_3 "\t" $G0W03_3 "\t" $evGW1_3 "\t" $evGW3_3
|
||||||
|
|
||||||
G0W01_4=`grep "| 4 |" $INPUT | head -6 | cut -f4 -d"|" | tail -1`
|
G0W01_4=`grep "| 4 |" $INPUT | head -6 | cut -f3 -d"|" | tail -1`
|
||||||
G0W03_4=`grep "| 4 |" $INPUT | head -7 | cut -f4 -d"|" | tail -1`
|
G0W03_4=`grep "| 4 |" $INPUT | head -7 | cut -f3 -d"|" | tail -1`
|
||||||
evGW1_4=`grep "| 4 |" $INPUT | tail -2 | head -1 | cut -f4 -d"|"`
|
evGW1_4=`grep "| 4 |" $INPUT | tail -2 | head -1 | cut -f3 -d"|"`
|
||||||
evGW3_4=`grep "| 4 |" $INPUT | tail -1 | cut -f4 -d"|"`
|
evGW3_4=`grep "| 4 |" $INPUT | tail -1 | cut -f3 -d"|"`
|
||||||
echo -e "\t" $G0W01_4 "\t" $G0W03_4 "\t" $evGW1_4 "\t" $evGW3_4
|
echo -e "\t" $G0W01_4 "\t" $G0W03_4 "\t" $evGW1_4 "\t" $evGW3_4
|
||||||
|
|
||||||
G0W01_5=`grep "| 5 |" $INPUT | head -6 | cut -f4 -d"|" | tail -1`
|
G0W01_5=`grep "| 5 |" $INPUT | head -6 | cut -f3 -d"|" | tail -1`
|
||||||
G0W03_5=`grep "| 5 |" $INPUT | head -7 | cut -f4 -d"|" | tail -1`
|
G0W03_5=`grep "| 5 |" $INPUT | head -7 | cut -f3 -d"|" | tail -1`
|
||||||
evGW1_5=`grep "| 5 |" $INPUT | tail -2 | head -1 | cut -f4 -d"|"`
|
evGW1_5=`grep "| 5 |" $INPUT | tail -2 | head -1 | cut -f3 -d"|"`
|
||||||
evGW3_5=`grep "| 5 |" $INPUT | tail -1 | cut -f4 -d"|"`
|
evGW3_5=`grep "| 5 |" $INPUT | tail -1 | cut -f3 -d"|"`
|
||||||
echo -e "\t" $G0W01_5 "\t" $G0W03_5 "\t" $evGW1_5 "\t" $evGW3_5
|
echo -e "\t" $G0W01_5 "\t" $G0W03_5 "\t" $evGW1_5 "\t" $evGW3_5
|
||||||
|
|
||||||
echo '*** MATHEMATICA OUTPUT ***'
|
echo '*** MATHEMATICA OUTPUT ***'
|
||||||
echo -e "\t" $EHF "\t" $CIS1_1 "\t" $CIS1_2 "\t" $CIS1_3 "\t" $CIS1_4 "\t" $CIS1_5 "\t" $CIS3_1 "\t" $CIS3_2 "\t" $CIS3_3 "\t" $CIS3_4 "\t" $CIS3_5 "\t" $TDHF1_1 "\t" $TDHF1_2 "\t" $TDHF1_3 "\t" $TDHF1_4 "\t" $TDHF1_5 "\t" $TDHF3_1 "\t" $TDHF3_2 "\t" $TDHF3_3 "\t" $TDHF3_4 "\t" $TDHF3_5 "\t" $RPA_G0W0 "\t" $GM_G0W0 "\t" $BSE1_G0W0 "\t" $BSE3_G0W0 "\t" $G0W01_1 "\t" $G0W01_2 "\t" $G0W01_3 "\t" $G0W01_4 "\t" $G0W01_5 "\t" $G0W03_1 "\t" $G0W03_2 "\t" $G0W03_3 "\t" $G0W03_4 "\t" $G0W03_5 "\t" $RPA_evGW "\t" $GM_evGW "\t" $BSE1_evGW "\t" $BSE3_evGW "\t" $evGW1_1 "\t" $evGW1_2 "\t" $evGW1_3 "\t" $evGW1_4 "\t" $evGW1_5 "\t" $evGW3_1 "\t" $evGW3_2 "\t" $evGW3_3 "\t" $evGW3_4 "\t" $evGW3_5
|
echo -e "\t" $EHF "\t" $CIS1_1 "\t" $CIS1_2 "\t" $CIS1_3 "\t" $CIS1_4 "\t" $CIS1_5 "\t" $CIS3_1 "\t" $CIS3_2 "\t" $CIS3_3 "\t" $CIS3_4 "\t" $CIS3_5 "\t" $RPA_TDHF "\t" $RPA1_TDHF "\t" $RPA3_TDHF "\t" $TDHF1_1 "\t" $TDHF1_2 "\t" $TDHF1_3 "\t" $TDHF1_4 "\t" $TDHF1_5 "\t" $TDHF3_1 "\t" $TDHF3_2 "\t" $TDHF3_3 "\t" $TDHF3_4 "\t" $TDHF3_5 "\t" $RPA_G0W0 "\t" $GM_G0W0 "\t" $BSE1_G0W0 "\t" $BSE3_G0W0 "\t" $G0W01_1 "\t" $G0W01_2 "\t" $G0W01_3 "\t" $G0W01_4 "\t" $G0W01_5 "\t" $G0W03_1 "\t" $G0W03_2 "\t" $G0W03_3 "\t" $G0W03_4 "\t" $G0W03_5 "\t" $RPA_evGW "\t" $GM_evGW "\t" $BSE1_evGW "\t" $BSE3_evGW "\t" $evGW1_1 "\t" $evGW1_2 "\t" $evGW1_3 "\t" $evGW1_4 "\t" $evGW1_5 "\t" $evGW3_1 "\t" $evGW3_2 "\t" $evGW3_3 "\t" $evGW3_4 "\t" $evGW3_5
|
||||||
echo '*** DONE ***'
|
echo '*** DONE ***'
|
||||||
|
|
||||||
|
|
|
||||||
82
input/basis
82
input/basis
|
|
@ -1,18 +1,64 @@
|
||||||
1 3
|
1 6
|
||||||
S 3
|
S 9 1.00
|
||||||
13.0100000 0.0196850
|
1.469000D+03 7.660000D-04
|
||||||
1.9620000 0.1379770
|
2.205000D+02 5.892000D-03
|
||||||
0.4446000 0.4781480
|
5.026000D+01 2.967100D-02
|
||||||
S 1
|
1.424000D+01 1.091800D-01
|
||||||
0.1220000 1.0000000
|
4.581000D+00 2.827890D-01
|
||||||
P 1
|
1.580000D+00 4.531230D-01
|
||||||
0.7270000 1.0000000
|
5.640000D-01 2.747740D-01
|
||||||
2 3
|
7.345000D-02 9.751000D-03
|
||||||
S 3
|
2.805000D-02 -3.180000D-03
|
||||||
13.0100000 0.0196850
|
S 9 1.00
|
||||||
1.9620000 0.1379770
|
1.469000D+03 -1.200000D-04
|
||||||
0.4446000 0.4781480
|
2.205000D+02 -9.230000D-04
|
||||||
S 1
|
5.026000D+01 -4.689000D-03
|
||||||
0.1220000 1.0000000
|
1.424000D+01 -1.768200D-02
|
||||||
P 1
|
4.581000D+00 -4.890200D-02
|
||||||
0.7270000 1.0000000
|
1.580000D+00 -9.600900D-02
|
||||||
|
5.640000D-01 -1.363800D-01
|
||||||
|
7.345000D-02 5.751020D-01
|
||||||
|
2.805000D-02 5.176610D-01
|
||||||
|
S 1 1.00
|
||||||
|
2.805000D-02 1.000000D+00
|
||||||
|
P 4 1.00
|
||||||
|
1.534000D+00 2.278400D-02
|
||||||
|
2.749000D-01 1.391070D-01
|
||||||
|
7.362000D-02 5.003750D-01
|
||||||
|
2.403000D-02 5.084740D-01
|
||||||
|
P 1 1.00
|
||||||
|
2.403000D-02 1.000000D+00
|
||||||
|
D 1 1.00
|
||||||
|
1.144000D-01 1.0000000
|
||||||
|
2 6
|
||||||
|
S 9 1.00
|
||||||
|
1.471000D+04 7.210000D-04
|
||||||
|
2.207000D+03 5.553000D-03
|
||||||
|
5.028000D+02 2.826700D-02
|
||||||
|
1.426000D+02 1.064440D-01
|
||||||
|
4.647000D+01 2.868140D-01
|
||||||
|
1.670000D+01 4.486410D-01
|
||||||
|
6.356000D+00 2.647610D-01
|
||||||
|
1.316000D+00 1.533300D-02
|
||||||
|
3.897000D-01 -2.332000D-03
|
||||||
|
S 9 1.00
|
||||||
|
1.471000D+04 -1.650000D-04
|
||||||
|
2.207000D+03 -1.308000D-03
|
||||||
|
5.028000D+02 -6.495000D-03
|
||||||
|
1.426000D+02 -2.669100D-02
|
||||||
|
4.647000D+01 -7.369000D-02
|
||||||
|
1.670000D+01 -1.707760D-01
|
||||||
|
6.356000D+00 -1.123270D-01
|
||||||
|
1.316000D+00 5.628140D-01
|
||||||
|
3.897000D-01 5.687780D-01
|
||||||
|
S 1 1.00
|
||||||
|
3.897000D-01 1.000000D+00
|
||||||
|
P 4 1.00
|
||||||
|
2.267000D+01 4.487800D-02
|
||||||
|
4.977000D+00 2.357180D-01
|
||||||
|
1.347000D+00 5.085210D-01
|
||||||
|
3.471000D-01 4.581200D-01
|
||||||
|
P 1 1.00
|
||||||
|
3.471000D-01 1.000000D+00
|
||||||
|
D 1 1.00
|
||||||
|
1.640000D+00 1.0000000
|
||||||
|
|
|
||||||
|
|
@ -5,10 +5,10 @@
|
||||||
# CCD CCSD CCSD(T)
|
# CCD CCSD CCSD(T)
|
||||||
F F F
|
F F F
|
||||||
# CIS TDHF ADC
|
# CIS TDHF ADC
|
||||||
F F F
|
T T F
|
||||||
# GF2 GF3
|
# GF2 GF3
|
||||||
F F
|
F F
|
||||||
# G0W0 evGW qsGW
|
# G0W0 evGW qsGW
|
||||||
T F T
|
T T F
|
||||||
# MCMP2
|
# MCMP2
|
||||||
F
|
F
|
||||||
|
|
|
||||||
|
|
@ -1,5 +1,5 @@
|
||||||
# nAt nEla nElb nCore nRyd
|
# nAt nEla nElb nCore nRyd
|
||||||
2 1 1 0 0
|
2 6 6 0 0
|
||||||
# Znuc x y z
|
# Znuc x y z
|
||||||
H 0. 0. 0.
|
Li 0. 0. 0.
|
||||||
H 0. 0. 2.4
|
F 0. 0. 1.5
|
||||||
|
|
|
||||||
82
input/weight
82
input/weight
|
|
@ -1,18 +1,64 @@
|
||||||
1 3
|
1 6
|
||||||
S 3
|
S 9 1.00
|
||||||
13.0100000 0.0196850
|
1.469000D+03 7.660000D-04
|
||||||
1.9620000 0.1379770
|
2.205000D+02 5.892000D-03
|
||||||
0.4446000 0.4781480
|
5.026000D+01 2.967100D-02
|
||||||
S 1
|
1.424000D+01 1.091800D-01
|
||||||
0.1220000 1.0000000
|
4.581000D+00 2.827890D-01
|
||||||
P 1
|
1.580000D+00 4.531230D-01
|
||||||
0.7270000 1.0000000
|
5.640000D-01 2.747740D-01
|
||||||
2 3
|
7.345000D-02 9.751000D-03
|
||||||
S 3
|
2.805000D-02 -3.180000D-03
|
||||||
13.0100000 0.0196850
|
S 9 1.00
|
||||||
1.9620000 0.1379770
|
1.469000D+03 -1.200000D-04
|
||||||
0.4446000 0.4781480
|
2.205000D+02 -9.230000D-04
|
||||||
S 1
|
5.026000D+01 -4.689000D-03
|
||||||
0.1220000 1.0000000
|
1.424000D+01 -1.768200D-02
|
||||||
P 1
|
4.581000D+00 -4.890200D-02
|
||||||
0.7270000 1.0000000
|
1.580000D+00 -9.600900D-02
|
||||||
|
5.640000D-01 -1.363800D-01
|
||||||
|
7.345000D-02 5.751020D-01
|
||||||
|
2.805000D-02 5.176610D-01
|
||||||
|
S 1 1.00
|
||||||
|
2.805000D-02 1.000000D+00
|
||||||
|
P 4 1.00
|
||||||
|
1.534000D+00 2.278400D-02
|
||||||
|
2.749000D-01 1.391070D-01
|
||||||
|
7.362000D-02 5.003750D-01
|
||||||
|
2.403000D-02 5.084740D-01
|
||||||
|
P 1 1.00
|
||||||
|
2.403000D-02 1.000000D+00
|
||||||
|
D 1 1.00
|
||||||
|
1.144000D-01 1.0000000
|
||||||
|
2 6
|
||||||
|
S 9 1.00
|
||||||
|
1.471000D+04 7.210000D-04
|
||||||
|
2.207000D+03 5.553000D-03
|
||||||
|
5.028000D+02 2.826700D-02
|
||||||
|
1.426000D+02 1.064440D-01
|
||||||
|
4.647000D+01 2.868140D-01
|
||||||
|
1.670000D+01 4.486410D-01
|
||||||
|
6.356000D+00 2.647610D-01
|
||||||
|
1.316000D+00 1.533300D-02
|
||||||
|
3.897000D-01 -2.332000D-03
|
||||||
|
S 9 1.00
|
||||||
|
1.471000D+04 -1.650000D-04
|
||||||
|
2.207000D+03 -1.308000D-03
|
||||||
|
5.028000D+02 -6.495000D-03
|
||||||
|
1.426000D+02 -2.669100D-02
|
||||||
|
4.647000D+01 -7.369000D-02
|
||||||
|
1.670000D+01 -1.707760D-01
|
||||||
|
6.356000D+00 -1.123270D-01
|
||||||
|
1.316000D+00 5.628140D-01
|
||||||
|
3.897000D-01 5.687780D-01
|
||||||
|
S 1 1.00
|
||||||
|
3.897000D-01 1.000000D+00
|
||||||
|
P 4 1.00
|
||||||
|
2.267000D+01 4.487800D-02
|
||||||
|
4.977000D+00 2.357180D-01
|
||||||
|
1.347000D+00 5.085210D-01
|
||||||
|
3.471000D-01 4.581200D-01
|
||||||
|
P 1 1.00
|
||||||
|
3.471000D-01 1.000000D+00
|
||||||
|
D 1 1.00
|
||||||
|
1.640000D+00 1.0000000
|
||||||
|
|
|
||||||
19
scan_LiF.sh
Executable file
19
scan_LiF.sh
Executable file
|
|
@ -0,0 +1,19 @@
|
||||||
|
#! /bin/bash
|
||||||
|
|
||||||
|
MOL="LiF"
|
||||||
|
BASIS="VDZ"
|
||||||
|
R_START=1.5
|
||||||
|
R_END=4.0
|
||||||
|
DR=0.1
|
||||||
|
|
||||||
|
for R in $(seq $R_START $DR $R_END)
|
||||||
|
do
|
||||||
|
echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
|
||||||
|
echo " 2 6 6 0 0" >> examples/molecule.$MOL
|
||||||
|
echo "# Znuc x y z" >> examples/molecule.$MOL
|
||||||
|
echo " Li 0. 0. 0." >> examples/molecule.$MOL
|
||||||
|
echo " F 0. 0. $R" >> examples/molecule.$MOL
|
||||||
|
./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out
|
||||||
|
echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -2 | head -1`
|
||||||
|
done
|
||||||
|
|
||||||
19
scan_LiH.sh
Executable file
19
scan_LiH.sh
Executable file
|
|
@ -0,0 +1,19 @@
|
||||||
|
#! /bin/bash
|
||||||
|
|
||||||
|
MOL="LiH"
|
||||||
|
BASIS="VDZ"
|
||||||
|
R_START=1.5
|
||||||
|
R_END=4.0
|
||||||
|
DR=0.1
|
||||||
|
|
||||||
|
for R in $(seq $R_START $DR $R_END)
|
||||||
|
do
|
||||||
|
echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
|
||||||
|
echo " 2 2 2 0 0" >> examples/molecule.$MOL
|
||||||
|
echo "# Znuc x y z" >> examples/molecule.$MOL
|
||||||
|
echo " Li 0. 0. 0." >> examples/molecule.$MOL
|
||||||
|
echo " H 0. 0. $R" >> examples/molecule.$MOL
|
||||||
|
./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out
|
||||||
|
echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -2 | head -1`
|
||||||
|
done
|
||||||
|
|
||||||
19
scan_N2.sh
Executable file
19
scan_N2.sh
Executable file
|
|
@ -0,0 +1,19 @@
|
||||||
|
#! /bin/bash
|
||||||
|
|
||||||
|
MOL="N2"
|
||||||
|
BASIS="VDZ"
|
||||||
|
R_START=1.5
|
||||||
|
R_END=3.0
|
||||||
|
DR=0.1
|
||||||
|
|
||||||
|
for R in $(seq $R_START $DR $R_END)
|
||||||
|
do
|
||||||
|
echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
|
||||||
|
echo " 2 7 7 0 0" >> examples/molecule.$MOL
|
||||||
|
echo "# Znuc x y z" >> examples/molecule.$MOL
|
||||||
|
echo " N 0. 0. 0." >> examples/molecule.$MOL
|
||||||
|
echo " N 0. 0. $R" >> examples/molecule.$MOL
|
||||||
|
./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out
|
||||||
|
echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -2 | head -1`
|
||||||
|
done
|
||||||
|
|
||||||
Loading…
Reference in New Issue
Block a user