计算化学公社
标题: GAMESS GVB12对变成30对 [打印本页]
作者Author: ORCA_in_TCC 时间: 2015-1-28 14:46
标题: GAMESS GVB12对变成30对
本帖最后由 ORCA_in_TCC 于 2015-1-29 14:35 编辑
前段时间一博后师兄让我帮忙修改一下GAMESS的source code，将GVB处理的对数从十年前的12对上限改成30对，于是摸索一段时间，将结果整理如下：
1. 编译GAMESS的源代码，这可以参考sob老师的微博，假设大家都会，所以直接略过。
# 进入GAMEES的source code
cd /home/dongbo/quantum/gamess/source
找到GVB波函数块，所有的代码都只要改 COMMON块，因此很简单。
将所有的12改成30，原来的25=12*2+1改成61=30*2+1等全部按照下面的模式改掉就好了，再重新make一下就OK。
1. grep 'GVBWFN' *.src
COMMON /GVBWFN/ CICOEF(2,12),F(25),ALPHA(325),BETA(325),NO(10) ==>
COMMON /GVBWFN/ CICOEF(2,30),F(61),ALPHA(1891),BETA(1891),NO(20)
sed -i ‘s/CICOEF(2,12)/CICOEF(2,30)/g’*.src
sed -i ‘s/F(25)/F(61)/g’ *.src
sed -i ‘s/ALPHA(325)/ALPHA(1891)/g’ *.src
sed -i ‘s/BETA(325)/BETA(1891)/g’ *.src
sed -i ‘s/NO(10)/NO(20)/g’ *.src
2. grep 'GVB' gvb.src
COMMON /GVBENG/ EK,VIR,TKIN(25),TPLUSV(25),ASYM==>
COMMON /GVBENG/ EK,VIR,TKIN(61),TPLUSV(61),ASYM
sed -i ‘s/TKIN(25)/TKIN(61)/g’ gvb.src
sed -i ‘s/TPLUSV(25)/TPLUSV(61)/g’ gvb.src
COMMON /GVBCI / CIHAM(91),CILOW(12),JPAIR,KONE,KTWO,KCORB(2,12)==>
COMMON /GVBCI / CIHAM(496),CILOW(30),JPAIR,KONE,KTWO,KCORB(2,30)
sed -i ‘s/CILOW(12)/CILOW(30)/g’ gvb.src
sed -i ‘s/ KCORB(2,12)/KCORB(2,30)/g’ gvb.src
3. vi scflib.src
C ----- SET UP SOME UPPER LIMITS -----
NHAMX = 61
! NHAMX = 30
NSETMX = 20
! NSETMX = 10
NPAIRX = 30
! NPAIRX = 12
这个占据数可以改也可以不改，根据具体的体系确定要不要改。
grep 'OCCUPATION NUMBER BELOW' gvb.src
PARAMETER (ZERO=0.0D+00, TWO=2.0D+00,THRESH=1.0D-08)==>
PARAMETER (ZERO=0.0D+00, TWO=2.0D+00,THRESH=1.0D-12)==>
下面给出的是Cr2 GVB（14）的输入文件，但是不一定能够收敛：
$contrl scftyp=GVB runtyp=energy icharg=0 mult=1 maxit=200 $end
$scf NCO=18 NSETO=0 NPAIR=30 $end
$system mwords=6000 $end
$guess guess=moread norb=58 $end
$data
From gaussian file to gamess file
C1
Cr 24.0 0.00000000 0.00000000 -1.6800000
S 6
1 0.517898100E+05 0.177618196E-02 0.000000000E+00
2 0.777684900E+04 0.136047597E-01 0.000000000E+00
3 0.177138500E+04 0.670692483E-01 0.000000000E+00
4 0.499158800E+03 0.232310394E+00 0.000000000E+00
5 0.159798200E+03 0.480240988E+00 0.000000000E+00
6 0.544702100E+02 0.348765291E+00 0.000000000E+00
L 6
1 0.106432800E+04 0.239966903E-02 0.398699697E-02
2 0.253213800E+03 0.319488604E-01 0.310466198E-01
3 0.816092400E+02 0.125086801E+00 0.135051799E+00
4 0.304819300E+02 -.322186604E-01 0.344886497E+00
5 0.122943900E+02 -.617228407E+00 0.462857096E+00
6 0.503772200E+01 -.452593605E+00 0.211042598E+00
L 6
1 0.415629100E+02 -.345421598E-02 -.672249702E-02
2 0.136762700E+02 0.721842795E-01 -.280647101E-01
3 0.584439000E+01 0.254481998E+00 0.582002801E-01
4 0.247160900E+01 -.293453398E+00 0.391698801E+00
5 0.102830800E+01 -.738545495E+00 0.504782301E+00
6 0.407250000E+00 -.194715699E+00 0.179029000E+00
L 3
1 0.157146400E+01 0.589222146E-01 -.193010008E+00
2 0.605580000E+00 0.297605624E+00 0.960562040E-01
3 0.985610000E-01 -.114750648E+01 0.981760941E+00
L 1
1 0.364590000E-01 0.100000000E+01 0.100000000E+01
D 3
1 0.184193000E+02 0.865081633E-01 0.000000000E+00
2 0.481266100E+01 0.382669915E+00 0.000000000E+00
3 0.144644700E+01 0.709377227E+00 0.000000000E+00
D 1
1 0.400413000E+00 0.100000000E+01 0.000000000E+00
Cr 24.0 0.00000000 0.00000000 -0.84000000
S 6
1 0.517898100E+05 0.177618196E-02 0.000000000E+00
2 0.777684900E+04 0.136047597E-01 0.000000000E+00
3 0.177138500E+04 0.670692483E-01 0.000000000E+00
4 0.499158800E+03 0.232310394E+00 0.000000000E+00
5 0.159798200E+03 0.480240988E+00 0.000000000E+00
6 0.544702100E+02 0.348765291E+00 0.000000000E+00
L 6
1 0.106432800E+04 0.239966903E-02 0.398699697E-02
2 0.253213800E+03 0.319488604E-01 0.310466198E-01
3 0.816092400E+02 0.125086801E+00 0.135051799E+00
4 0.304819300E+02 -.322186604E-01 0.344886497E+00
5 0.122943900E+02 -.617228407E+00 0.462857096E+00
6 0.503772200E+01 -.452593605E+00 0.211042598E+00
L 6
1 0.415629100E+02 -.345421598E-02 -.672249702E-02
2 0.136762700E+02 0.721842795E-01 -.280647101E-01
3 0.584439000E+01 0.254481998E+00 0.582002801E-01
4 0.247160900E+01 -.293453398E+00 0.391698801E+00
5 0.102830800E+01 -.738545495E+00 0.504782301E+00
6 0.407250000E+00 -.194715699E+00 0.179029000E+00
L 3
1 0.157146400E+01 0.589222146E-01 -.193010008E+00
2 0.605580000E+00 0.297605624E+00 0.960562040E-01
3 0.985610000E-01 -.114750648E+01 0.981760941E+00
L 1
1 0.364590000E-01 0.100000000E+01 0.100000000E+01
D 3
1 0.184193000E+02 0.865081633E-01 0.000000000E+00
2 0.481266100E+01 0.382669915E+00 0.000000000E+00
3 0.144644700E+01 0.709377227E+00 0.000000000E+00
D 1
1 0.400413000E+00 0.100000000E+01 0.000000000E+00
Cr 24.0 0.00000000 0.00000000 0.00000000
S 6
1 0.517898100E+05 0.177618196E-02 0.000000000E+00
2 0.777684900E+04 0.136047597E-01 0.000000000E+00
3 0.177138500E+04 0.670692483E-01 0.000000000E+00
4 0.499158800E+03 0.232310394E+00 0.000000000E+00
5 0.159798200E+03 0.480240988E+00 0.000000000E+00
6 0.544702100E+02 0.348765291E+00 0.000000000E+00
L 6
1 0.106432800E+04 0.239966903E-02 0.398699697E-02
2 0.253213800E+03 0.319488604E-01 0.310466198E-01
3 0.816092400E+02 0.125086801E+00 0.135051799E+00
4 0.304819300E+02 -.322186604E-01 0.344886497E+00
5 0.122943900E+02 -.617228407E+00 0.462857096E+00
6 0.503772200E+01 -.452593605E+00 0.211042598E+00
L 6
1 0.415629100E+02 -.345421598E-02 -.672249702E-02
2 0.136762700E+02 0.721842795E-01 -.280647101E-01
3 0.584439000E+01 0.254481998E+00 0.582002801E-01
4 0.247160900E+01 -.293453398E+00 0.391698801E+00
5 0.102830800E+01 -.738545495E+00 0.504782301E+00
6 0.407250000E+00 -.194715699E+00 0.179029000E+00
L 3
1 0.157146400E+01 0.589222146E-01 -.193010008E+00
2 0.605580000E+00 0.297605624E+00 0.960562040E-01
3 0.985610000E-01 -.114750648E+01 0.981760941E+00
L 1
1 0.364590000E-01 0.100000000E+01 0.100000000E+01
D 3
1 0.184193000E+02 0.865081633E-01 0.000000000E+00
2 0.481266100E+01 0.382669915E+00 0.000000000E+00
3 0.144644700E+01 0.709377227E+00 0.000000000E+00
D 1
1 0.400413000E+00 0.100000000E+01 0.000000000E+00
Cr 24.0 0.00000000 0.00000000 0.840000000
S 6
1 0.517898100E+05 0.177618196E-02 0.000000000E+00
2 0.777684900E+04 0.136047597E-01 0.000000000E+00
3 0.177138500E+04 0.670692483E-01 0.000000000E+00
4 0.499158800E+03 0.232310394E+00 0.000000000E+00
5 0.159798200E+03 0.480240988E+00 0.000000000E+00
6 0.544702100E+02 0.348765291E+00 0.000000000E+00
L 6
1 0.106432800E+04 0.239966903E-02 0.398699697E-02
2 0.253213800E+03 0.319488604E-01 0.310466198E-01
3 0.816092400E+02 0.125086801E+00 0.135051799E+00
4 0.304819300E+02 -.322186604E-01 0.344886497E+00
5 0.122943900E+02 -.617228407E+00 0.462857096E+00
6 0.503772200E+01 -.452593605E+00 0.211042598E+00
L 6
1 0.415629100E+02 -.345421598E-02 -.672249702E-02
2 0.136762700E+02 0.721842795E-01 -.280647101E-01
3 0.584439000E+01 0.254481998E+00 0.582002801E-01
4 0.247160900E+01 -.293453398E+00 0.391698801E+00
5 0.102830800E+01 -.738545495E+00 0.504782301E+00
6 0.407250000E+00 -.194715699E+00 0.179029000E+00
L 3
1 0.157146400E+01 0.589222146E-01 -.193010008E+00
2 0.605580000E+00 0.297605624E+00 0.960562040E-01
3 0.985610000E-01 -.114750648E+01 0.981760941E+00
L 1
1 0.364590000E-01 0.100000000E+01 0.100000000E+01
D 3
1 0.184193000E+02 0.865081633E-01 0.000000000E+00
2 0.481266100E+01 0.382669915E+00 0.000000000E+00
3 0.144644700E+01 0.709377227E+00 0.000000000E+00
D 1
1 0.400413000E+00 0.100000000E+01 0.000000000E+00
$end
---from HF---
$VEC
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1 2 0.66000000E-03 0.00000000E+00 0.00000000E+00-0.20000000E-03-0.39000000E-03
1 3 0.11000000E-03 0.67600000E-02 0.12000000E-03-0.62800000E+00 0.00000000E+00
1 4 0.00000000E+00 0.85000000E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
1 5 0.00000000E+00 0.13400000E-02-0.10000000E-04 0.55981000E+00 0.00000000E+00
1 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.31965000E+00 0.00000000E+00
1 7 0.00000000E+00 0.00000000E+00 0.00000000E+00-0.10270000E-01 0.61600000E-02
1 8 0.00000000E+00 0.43700000E-02 0.00000000E+00 0.94000000E-03 0.00000000E+00
1 9 0.00000000E+00 0.00000000E+00 0.12800000E-02 0.00000000E+00 0.00000000E+00
1 10-0.25000000E-03 0.11600000E-01 0.11590000E-01 0.11570000E-01 0.00000000E+00
1 11 0.00000000E+00 0.00000000E+00 0.11600000E-02 0.11600000E-02 0.11800000E-02
1 12 0.00000000E+00 0.00000000E+00 0.00000000E+00
2 1 0.10043500E+01 0.41630000E-01 0.00000000E+00 0.00000000E+00-0.11267000E+00
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2 3-0.34410000E+01 0.00000000E+00-0.33590000E+01 0.00000000E+00 0.00000000E+00
2 4 0.00000000E+00 0.00000000E+00 0.20000000E-04-0.19770000E-01-0.54500000E-02
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2 12 0.00000000E+00 0.00000000E+00 0.00000000E+00
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3 2-0.16500000E-02 0.00000000E+00 0.00000000E+00 0.52000000E-03-0.25000000E-03
3 3-0.11686000E+00 0.00000000E+00 0.12200000E-02 0.00000000E+00 0.13000000E-03
3 4 0.00000000E+00 0.14000000E-03 0.20000000E-04-0.52400000E-02 0.17000000E-03
3 5 0.15000000E-03 0.16000000E-03 0.00000000E+00 0.00000000E+00 0.30424000E+00
3 6 0.00000000E+00 0.18000000E-03 0.00000000E+00-0.31355000E+00 0.00000000E+00
3 7-0.65000000E-02 0.00000000E+00-0.11350000E-01-0.88800000E-02 0.00000000E+00
3 8 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.14500000E-02 0.00000000E+00
3 9 0.00000000E+00 0.46000000E-03 0.21400000E-02 0.00000000E+00 0.00000000E+00
3 10-0.87000000E-03 0.25400000E-02 0.24900000E-02 0.42000000E-03 0.00000000E+00
3 11 0.00000000E+00 0.00000000E+00 0.13800000E-02 0.13700000E-02 0.16300000E-02
3 12 0.00000000E+00 0.00000000E+00 0.00000000E+00
4 1 0.26796000E+00 0.96157000E+00 0.00000000E+00 0.00000000E+00 0.35228000E+00
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4 3-0.46015000E+00 0.19980000E-01 0.49500000E-02 0.78660000E+00-0.23100000E+01
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5 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-0.29936000E+00
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$end
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