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 1 1-0.40000000E-04-0.16000000E-03 0.00000000E+00 0.00000000E+00 0.80000000E-04 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 2 2 0.31910000E-01 0.00000000E+00 0.00000000E+00 0.55400000E-02 0.94000000E-03 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 2 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-0.78700000E-02 2 6-0.65400000E-02-0.12200000E-01-0.11330000E-01 0.00000000E+00 0.00000000E+00 2 7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 8 0.51364000E+00 0.00000000E+00-0.31200000E-02-0.39000000E-03 0.00000000E+00 2 9 0.00000000E+00-0.33000000E-03-0.10700000E-02 0.00000000E+00 0.00000000E+00 2 10 0.41000000E-03 0.90000000E-04 0.90000000E-04 0.21000000E-03 0.00000000E+00 2 11 0.00000000E+00 0.00000000E+00-0.90000000E-04-0.90000000E-04 0.27000000E-03 2 12 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 1 0.10000000E-03 0.26000000E-03 0.00000000E+00 0.00000000E+00-0.11000000E-03 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 4 2 0.41750000E-01 0.00000000E+00 0.00000000E+00-0.19810000E-01 0.14500000E-02 4 3-0.46015000E+00 0.19980000E-01 0.49500000E-02 0.78660000E+00-0.23100000E+01 4 4 0.88050000E-01-0.21630000E+01-0.97397000E+00 0.00000000E+00-0.21110000E+01 4 5-0.21630000E+01-0.21110000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 4 6 0.00000000E+00-0.20770000E+01 0.00000000E+00 0.00000000E+00-0.10000000E-04 4 7 0.00000000E+00 0.33535000E+00 0.00000000E+00 0.00000000E+00-0.16290000E-01 4 8 0.00000000E+00-0.99400000E-02 0.00000000E+00-0.25000000E-03 0.00000000E+00 4 9 0.00000000E+00 0.58000000E-03-0.19600000E-02 0.00000000E+00 0.00000000E+00 4 10 0.12000000E-03 0.30000000E-04 0.30000000E-04-0.63000000E-03 0.00000000E+00 4 11 0.00000000E+00 0.00000000E+00 0.12000000E-03 0.11000000E-03-0.88000000E-03 4 12 0.00000000E+00 0.00000000E+00 0.00000000E+00 5 1-0.32000000E-03-0.11900000E-02 0.00000000E+00 0.00000000E+00 0.61000000E-03 5 2 0.31500000E-02 0.00000000E+00 0.00000000E+00-0.20500000E-02 0.94000000E-03 5 3 0.00000000E+00 0.18000000E-02 0.00000000E+00-0.18979000E+00 0.00000000E+00 5 4 0.00000000E+00 0.00000000E+00 0.20000000E-04-0.40200000E-02 0.37100000E-02 5 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-0.29936000E+00 5 6 0.20000000E-03 0.55300000E-02 0.19000000E-03 0.00000000E+00-0.33523000E+00 5 7 0.21000000E-03 0.00000000E+00 0.22000000E-03 0.00000000E+00 0.23000000E-03 5 8 0.00000000E+00 0.24000000E-03 0.00000000E+00-0.60000000E-03 0.00000000E+00 5 9 0.00000000E+00-0.22100000E-02-0.81000000E-03 0.00000000E+00 0.00000000E+00 5 10 0.13200000E-02-0.32000000E-03-0.34000000E-03-0.25000000E-03 0.00000000E+00 5 11 0.00000000E+00 0.00000000E+00-0.26000000E-03-0.27000000E-03 0.54000000E-03 5 12 0.00000000E+00 0.00000000E+00 0.00000000E+00 6 1 0.19880000E-01-0.35302000E+00 0.00000000E+00 0.00000000E+00 0.94623000E+00 6 2-0.11440000E-01 0.00000000E+00 0.00000000E+00-0.47470000E-01 0.60000000E-03 6 3 0.00000000E+00 0.10000000E-04 0.00000000E+00-0.10000000E-04 0.00000000E+00 6 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.14450000E-01 6 5 0.00000000E+00 0.00000000E+00 0.34296000E+00 0.00000000E+00 0.00000000E+00 6 6-0.31200000E+00 0.19960000E-01-0.34400000E+00-0.51300000E-02 0.00000000E+00 6 7-0.31200000E+00 0.00000000E+00-0.27500000E+00-0.53260000E-01-0.19700000E+00 6 8 0.10000000E-04-0.13300000E+00 0.00000000E+00-0.94000000E-03 0.00000000E+00 6 9 0.00000000E+00 0.71000000E-03-0.14500000E-02 0.00000000E+00 0.00000000E+00 6 10-0.38000000E-03 0.76000000E-03 0.77000000E-03-0.18000000E-03 0.00000000E+00 6 11 0.00000000E+00 0.00000000E+00 0.51000000E-03 0.51000000E-03-0.18800000E-02 6 12 0.00000000E+00 0.00000000E+00 0.00000000E+00 7 1 0.70000000E-04-0.22274000E+02 0.00000000E+00 0.00000000E+00-0.33000000E-03 7 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.11200000E-02 0.00000000E+00 7 3 0.89200000E-02 0.37400000E-02 0.79000000E-03-0.20455000E+00-0.24266000E+00 7 4 0.00000000E+00 0.38400000E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 7 5 0.00000000E+00 0.00000000E+00-0.10000000E-04 0.34276000E+00 0.00000000E+00 7 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.30000000E-03 0.29000000E-03 7 7-0.17900000E-01 0.28000000E-03 0.00000000E+00 0.27000000E-03 0.00000000E+00 7 8 0.26000000E-03 0.16000000E-03 0.25000000E-03 0.00000000E+00 0.00000000E+00 7 9 0.00000000E+00-0.36900000E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 7 10 0.19900000E-02 0.00000000E+00 0.00000000E+00 0.50000000E-03 0.00000000E+00 7 11 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.85000000E-03 7 12 0.00000000E+00 0.00000000E+00 0.00000000E+00 8 1 0.80000000E-04-0.22274000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 8 2-0.33000000E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.11200000E-02 8 3 0.10501200E+01 0.00000000E+00-0.18630000E-01 0.00000000E+00 0.00000000E+00 8 4 0.00000000E+00 0.00000000E+00-0.10000000E-04-0.41560000E-01 0.00000000E+00 8 5 0.38400000E-02-0.24280000E+00 0.00000000E+00 0.00000000E+00-0.39900000E-02 8 6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.92000000E-01 0.92000000E-01 8 7-0.63650000E-01 0.61000000E-01 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0.10000000E-04-0.92200000E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 58 9-0.25197100E+01-0.57950000E-01 0.00000000E+00-0.59910000E-01 0.00000000E+00 58 10 0.00000000E+00 0.78221000E+00-0.30353000E+00-0.39250000E-01-0.49270000E-01 58 11 0.00000000E+00 0.00000000E+00-0.45002000E+01 0.00000000E+00 0.00000000E+00 58 12 0.00000000E+00 0.39402000E+00 0.40680000E-01 $end
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发表于 Post on 2015-1-28 14:46:51
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