mirror of
https://github.com/pfloos/quack
synced 2024-08-26 14:11:47 +02:00
spinorbital G0T0 OK
This commit is contained in:
parent
5ef788cbc9
commit
08a4d4e4e9
@ -2,4 +2,4 @@
|
|||||||
2 2 2 0 0
|
2 2 2 0 0
|
||||||
# Znuc x y z
|
# Znuc x y z
|
||||||
Li 0. 0. 0.
|
Li 0. 0. 0.
|
||||||
H 0. 0. 3.051018991463
|
H 0. 0. 3.099
|
||||||
|
65
input/basis
65
input/basis
@ -1,30 +1,49 @@
|
|||||||
1 6
|
1 9
|
||||||
S 8
|
S 8
|
||||||
1 17880.0000000 0.0007380
|
1 1469.0000000 0.0007660
|
||||||
2 2683.0000000 0.0056770
|
2 220.5000000 0.0058920
|
||||||
3 611.5000000 0.0288830
|
3 50.2600000 0.0296710
|
||||||
4 173.5000000 0.1085400
|
4 14.2400000 0.1091800
|
||||||
5 56.6400000 0.2909070
|
5 4.5810000 0.2827890
|
||||||
6 20.4200000 0.4483240
|
6 1.5800000 0.4531230
|
||||||
7 7.8100000 0.2580260
|
7 0.5640000 0.2747740
|
||||||
8 1.6530000 0.0150630
|
8 0.0734500 0.0097510
|
||||||
S 8
|
S 8
|
||||||
1 17880.0000000 -0.0001720
|
1 1469.0000000 -0.0001200
|
||||||
2 2683.0000000 -0.0013570
|
2 220.5000000 -0.0009230
|
||||||
3 611.5000000 -0.0067370
|
3 50.2600000 -0.0046890
|
||||||
4 173.5000000 -0.0276630
|
4 14.2400000 -0.0176820
|
||||||
5 56.6400000 -0.0762080
|
5 4.5810000 -0.0489020
|
||||||
6 20.4200000 -0.1752270
|
6 1.5800000 -0.0960090
|
||||||
7 7.8100000 -0.1070380
|
7 0.5640000 -0.1363800
|
||||||
8 1.6530000 0.5670500
|
8 0.0734500 0.5751020
|
||||||
S 1
|
S 1
|
||||||
1 0.4869000 1.0000000
|
1 0.0280500 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0086400 1.0000000
|
||||||
P 3
|
P 3
|
||||||
1 28.3900000 0.0460870
|
1 1.5340000 0.0227840
|
||||||
2 6.2700000 0.2401810
|
2 0.2749000 0.1391070
|
||||||
3 1.6950000 0.5087440
|
3 0.0736200 0.5003750
|
||||||
P 1
|
P 1
|
||||||
1 0.4317000 1.0000000
|
1 0.0240300 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.0057900 1.0000000
|
||||||
D 1
|
D 1
|
||||||
1 2.2020000 1.0000000
|
1 0.1239000 1.0000000
|
||||||
|
D 1
|
||||||
|
1 0.0725000 1.0000000
|
||||||
|
2 5
|
||||||
|
S 3
|
||||||
|
1 13.0100000 0.0196850
|
||||||
|
2 1.9620000 0.1379770
|
||||||
|
3 0.4446000 0.4781480
|
||||||
|
S 1
|
||||||
|
1 0.1220000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0297400 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.7270000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.1410000 1.0000000
|
||||||
|
|
||||||
|
@ -2,15 +2,17 @@
|
|||||||
T F F
|
T F F
|
||||||
# MP2 MP3 MP2-F12
|
# MP2 MP3 MP2-F12
|
||||||
T F F
|
T F F
|
||||||
# CCD CCSD CCSD(T) drCCD rCCD lCCD pCCD
|
# CCD CCSD CCSD(T)
|
||||||
F F F F F F T
|
F F F
|
||||||
|
# drCCD rCCD lCCD pCCD
|
||||||
|
F F F F
|
||||||
# CIS RPA RPAx ppRPA ADC
|
# CIS RPA RPAx ppRPA ADC
|
||||||
F F F F F
|
F F F F F
|
||||||
# G0F2 evGF2 G0F3 evGF3
|
# G0F2 evGF2 G0F3 evGF3
|
||||||
F F F F
|
T F F F
|
||||||
# G0W0 evGW qsGW
|
# G0W0 evGW qsGW
|
||||||
F F F
|
F F F
|
||||||
# G0T0 evGT qsGT
|
# G0T0 evGT qsGT
|
||||||
F F F
|
T F F
|
||||||
# MCMP2
|
# MCMP2
|
||||||
F
|
F
|
||||||
|
@ -1,4 +1,5 @@
|
|||||||
# nAt nEla nElb nCore nRyd
|
# nAt nEla nElb nCore nRyd
|
||||||
1 5 5 0 0
|
2 2 2 0 0
|
||||||
# Znuc x y z
|
# Znuc x y z
|
||||||
Ne 0.0 0.0 0.0
|
Li 0. 0. 0.
|
||||||
|
H 0. 0. 3.099
|
||||||
|
@ -1,3 +1,4 @@
|
|||||||
1
|
2
|
||||||
|
|
||||||
Ne 0.0000000000 0.0000000000 0.0000000000
|
Li 0.0000000000 0.0000000000 0.0000000000
|
||||||
|
H 0.0000000000 0.0000000000 1.6399202947
|
||||||
|
65
input/weight
65
input/weight
@ -1,30 +1,49 @@
|
|||||||
1 6
|
1 9
|
||||||
S 8
|
S 8
|
||||||
1 17880.0000000 0.0007380
|
1 1469.0000000 0.0007660
|
||||||
2 2683.0000000 0.0056770
|
2 220.5000000 0.0058920
|
||||||
3 611.5000000 0.0288830
|
3 50.2600000 0.0296710
|
||||||
4 173.5000000 0.1085400
|
4 14.2400000 0.1091800
|
||||||
5 56.6400000 0.2909070
|
5 4.5810000 0.2827890
|
||||||
6 20.4200000 0.4483240
|
6 1.5800000 0.4531230
|
||||||
7 7.8100000 0.2580260
|
7 0.5640000 0.2747740
|
||||||
8 1.6530000 0.0150630
|
8 0.0734500 0.0097510
|
||||||
S 8
|
S 8
|
||||||
1 17880.0000000 -0.0001720
|
1 1469.0000000 -0.0001200
|
||||||
2 2683.0000000 -0.0013570
|
2 220.5000000 -0.0009230
|
||||||
3 611.5000000 -0.0067370
|
3 50.2600000 -0.0046890
|
||||||
4 173.5000000 -0.0276630
|
4 14.2400000 -0.0176820
|
||||||
5 56.6400000 -0.0762080
|
5 4.5810000 -0.0489020
|
||||||
6 20.4200000 -0.1752270
|
6 1.5800000 -0.0960090
|
||||||
7 7.8100000 -0.1070380
|
7 0.5640000 -0.1363800
|
||||||
8 1.6530000 0.5670500
|
8 0.0734500 0.5751020
|
||||||
S 1
|
S 1
|
||||||
1 0.4869000 1.0000000
|
1 0.0280500 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0086400 1.0000000
|
||||||
P 3
|
P 3
|
||||||
1 28.3900000 0.0460870
|
1 1.5340000 0.0227840
|
||||||
2 6.2700000 0.2401810
|
2 0.2749000 0.1391070
|
||||||
3 1.6950000 0.5087440
|
3 0.0736200 0.5003750
|
||||||
P 1
|
P 1
|
||||||
1 0.4317000 1.0000000
|
1 0.0240300 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.0057900 1.0000000
|
||||||
D 1
|
D 1
|
||||||
1 2.2020000 1.0000000
|
1 0.1239000 1.0000000
|
||||||
|
D 1
|
||||||
|
1 0.0725000 1.0000000
|
||||||
|
2 5
|
||||||
|
S 3
|
||||||
|
1 13.0100000 0.0196850
|
||||||
|
2 1.9620000 0.1379770
|
||||||
|
3 0.4446000 0.4781480
|
||||||
|
S 1
|
||||||
|
1 0.1220000 1.0000000
|
||||||
|
S 1
|
||||||
|
1 0.0297400 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.7270000 1.0000000
|
||||||
|
P 1
|
||||||
|
1 0.1410000 1.0000000
|
||||||
|
|
||||||
|
@ -92,10 +92,14 @@ subroutine read_methods(doRHF,doUHF,doMOM, &
|
|||||||
! Read CC methods
|
! Read CC methods
|
||||||
|
|
||||||
read(1,*)
|
read(1,*)
|
||||||
read(1,*) answer1,answer2,answer3,answer4,answer5,answer6,answer7
|
read(1,*) answer1,answer2,answer3
|
||||||
if(answer1 == 'T') doCCD = .true.
|
if(answer1 == 'T') doCCD = .true.
|
||||||
if(answer2 == 'T') doCCSD = .true.
|
if(answer2 == 'T') doCCSD = .true.
|
||||||
if(answer3 == 'T') doCCSDT = .true.
|
if(answer3 == 'T') doCCSDT = .true.
|
||||||
|
|
||||||
|
! Read weird CC methods
|
||||||
|
read(1,*)
|
||||||
|
read(1,*) answer1,answer2,answer3,answer4
|
||||||
if(answer4 == 'T') do_drCCD = .true.
|
if(answer4 == 'T') do_drCCD = .true.
|
||||||
if(answer5 == 'T') do_rCCD = .true.
|
if(answer5 == 'T') do_rCCD = .true.
|
||||||
if(answer6 == 'T') do_lCCD = .true.
|
if(answer6 == 'T') do_lCCD = .true.
|
||||||
|
Loading…
Reference in New Issue
Block a user