diff --git a/examples/molecule.H2 b/examples/molecule.H2 index 7ed9e4f..32aa31b 100644 --- a/examples/molecule.H2 +++ b/examples/molecule.H2 @@ -1,5 +1,5 @@ # nAt nEla nElb nCore nRyd - 2 1 1 0 0 + 2 1 1 0 0 # Znuc x y z H 0. 0. 0. - H 0. 0. 1.4 + H 0. 0. 0.6 diff --git a/examples/molecule.N2 b/examples/molecule.N2 index 0919603..9c695f3 100644 --- a/examples/molecule.N2 +++ b/examples/molecule.N2 @@ -1,5 +1,5 @@ # nAt nEla nElb nCore nRyd - 2 7 7 4 0 + 2 7 7 0 0 # Znuc x y z N 0. 0. 0. N 0. 0. 2.2 diff --git a/input/basis b/input/basis index 120ad98..cf7e0d4 100644 --- a/input/basis +++ b/input/basis @@ -1,58 +1,18 @@ -1 6 -S 8 1.00 - 9046.0000000 0.0007000 - 1357.0000000 0.0053890 - 309.3000000 0.0274060 - 87.7300000 0.1032070 - 28.5600000 0.2787230 - 10.2100000 0.4485400 - 3.8380000 0.2782380 - 0.7466000 0.0154400 -S 8 1.00 - 9046.0000000 -0.0001530 - 1357.0000000 -0.0012080 - 309.3000000 -0.0059920 - 87.7300000 -0.0245440 - 28.5600000 -0.0674590 - 10.2100000 -0.1580780 - 3.8380000 -0.1218310 - 0.7466000 0.5490030 -S 1 1.00 - 0.2248000 1.0000000 -P 3 1.00 - 13.5500000 0.0399190 - 2.9170000 0.2171690 - 0.7973000 0.5103190 -P 1 1.00 - 0.2185000 1.0000000 -D 1 1.00 - 0.8170000 1.0000000 -2 6 -S 8 1.00 - 9046.0000000 0.0007000 - 1357.0000000 0.0053890 - 309.3000000 0.0274060 - 87.7300000 0.1032070 - 28.5600000 0.2787230 - 10.2100000 0.4485400 - 3.8380000 0.2782380 - 0.7466000 0.0154400 -S 8 1.00 - 9046.0000000 -0.0001530 - 1357.0000000 -0.0012080 - 309.3000000 -0.0059920 - 87.7300000 -0.0245440 - 28.5600000 -0.0674590 - 10.2100000 -0.1580780 - 3.8380000 -0.1218310 - 0.7466000 0.5490030 -S 1 1.00 - 0.2248000 1.0000000 -P 3 1.00 - 13.5500000 0.0399190 - 2.9170000 0.2171690 - 0.7973000 0.5103190 -P 1 1.00 - 0.2185000 1.0000000 -D 1 1.00 - 0.8170000 1.0000000 +1 3 +S 3 + 13.0100000 0.0196850 + 1.9620000 0.1379770 + 0.4446000 0.4781480 +S 1 + 0.1220000 1.0000000 +P 1 + 0.7270000 1.0000000 +2 3 +S 3 + 13.0100000 0.0196850 + 1.9620000 0.1379770 + 0.4446000 0.4781480 +S 1 + 0.1220000 1.0000000 +P 1 + 0.7270000 1.0000000 diff --git a/input/molecule b/input/molecule index 0919603..32aa31b 100644 --- a/input/molecule +++ b/input/molecule @@ -1,5 +1,5 @@ # nAt nEla nElb nCore nRyd - 2 7 7 4 0 + 2 1 1 0 0 # Znuc x y z - N 0. 0. 0. - N 0. 0. 2.2 + H 0. 0. 0. + H 0. 0. 0.6 diff --git a/input/options b/input/options index dea18f7..0fe4f4b 100644 --- a/input/options +++ b/input/options @@ -9,6 +9,6 @@ # GF: maxSCF thresh DIIS n_diis renormalization 64 0.00001 T 10 3 # GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize eta - 256 0.00001 T 5 F F T F F F F 0.1 + 256 0.00001 T 5 F F T F F F F 0.001 # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift 1000000 100000 10 0.3 10000 1234 T diff --git a/input/weight b/input/weight index 120ad98..cf7e0d4 100644 --- a/input/weight +++ b/input/weight @@ -1,58 +1,18 @@ -1 6 -S 8 1.00 - 9046.0000000 0.0007000 - 1357.0000000 0.0053890 - 309.3000000 0.0274060 - 87.7300000 0.1032070 - 28.5600000 0.2787230 - 10.2100000 0.4485400 - 3.8380000 0.2782380 - 0.7466000 0.0154400 -S 8 1.00 - 9046.0000000 -0.0001530 - 1357.0000000 -0.0012080 - 309.3000000 -0.0059920 - 87.7300000 -0.0245440 - 28.5600000 -0.0674590 - 10.2100000 -0.1580780 - 3.8380000 -0.1218310 - 0.7466000 0.5490030 -S 1 1.00 - 0.2248000 1.0000000 -P 3 1.00 - 13.5500000 0.0399190 - 2.9170000 0.2171690 - 0.7973000 0.5103190 -P 1 1.00 - 0.2185000 1.0000000 -D 1 1.00 - 0.8170000 1.0000000 -2 6 -S 8 1.00 - 9046.0000000 0.0007000 - 1357.0000000 0.0053890 - 309.3000000 0.0274060 - 87.7300000 0.1032070 - 28.5600000 0.2787230 - 10.2100000 0.4485400 - 3.8380000 0.2782380 - 0.7466000 0.0154400 -S 8 1.00 - 9046.0000000 -0.0001530 - 1357.0000000 -0.0012080 - 309.3000000 -0.0059920 - 87.7300000 -0.0245440 - 28.5600000 -0.0674590 - 10.2100000 -0.1580780 - 3.8380000 -0.1218310 - 0.7466000 0.5490030 -S 1 1.00 - 0.2248000 1.0000000 -P 3 1.00 - 13.5500000 0.0399190 - 2.9170000 0.2171690 - 0.7973000 0.5103190 -P 1 1.00 - 0.2185000 1.0000000 -D 1 1.00 - 0.8170000 1.0000000 +1 3 +S 3 + 13.0100000 0.0196850 + 1.9620000 0.1379770 + 0.4446000 0.4781480 +S 1 + 0.1220000 1.0000000 +P 1 + 0.7270000 1.0000000 +2 3 +S 3 + 13.0100000 0.0196850 + 1.9620000 0.1379770 + 0.4446000 0.4781480 +S 1 + 0.1220000 1.0000000 +P 1 + 0.7270000 1.0000000 diff --git a/scan_H2.sh b/scan_H2.sh new file mode 100755 index 0000000..622e930 --- /dev/null +++ b/scan_H2.sh @@ -0,0 +1,15 @@ +#! /bin/bash + +MOL="H2" +BASIS="VDZ" + +for R in $(seq 0.5 0.1 0.6) +do + echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL + echo " 2 1 1 0 0" >> examples/molecule.$MOL + echo "# Znuc x y z" >> examples/molecule.$MOL + echo " H 0. 0. 0." >> examples/molecule.$MOL + echo " H 0. 0. $R" >> examples/molecule.$MOL + ./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out +done +