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寒雨人生

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[资源] GAMESS-------2012.5.1-------- new version已有3人参与

May 1, 2012:
Technical improvements such as Z-vector solutions to the MCSCF response equation solver mean that state-averaged MCSCF gradients or NACME vectors are available, for CAS-SCF and ORMAS. The state-averaging weights may be dynamically adjusted. The multi-reference calculations (MCSCF, MRMP, and MRCI) are interfaced to the MPQC program to obtain PT2-R12 corrections. Valence Virtual Orbitals (for example, useful for starting MCSCF) are available for all elements to Xenon. The VVOs may also be used to speedup up charge-transfer in EFP2 calculations. The FMO program's fully analytic gradient can be used with EFP particles present. Changes to the DFT program include the availability of M11 functionals, and two photon absorption cross-sections during TD-DFT. The source code for the VB2000 valence bond program is now included, and compiled by default on some machines.

http://www.msg.ameslab.gov/gamess/versions.html

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1楼2012-06-01 21:31:49

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

CMLY

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引用回帖:

8楼: Originally posted by 寒雨人生 at 2012-06-03 08:17:03
gabedit还不错，功能够强大
但是，不论任何可视编辑软件，得到的输入文件，最终还是要手动编辑的。

...

高人，麻烦问一下，想用gms软件进行tddft计算激发态能量，输入文件如何编辑？
下面附的是我的输入文件，老是报错，请问你有什么在gms用tddft计算三个最低激发态能量的输入文件先谢了
$contrl scftyp=rhf dfttyp=lcblyp tddft=excite runtyp=gradient $end
$system timlim=4 $end
$tddft mult=1 nstate=3 iroot=1  $end
$guess guess=huckel $end
$basis gbasis=n311 ngauss=6 ndfunc=2 npfunc=2 diffsp=.T. $end
$data
tddft caculate 3 excited energy
  Cnv 4

C                0.00000000 0.00000000 0.00000000
N                0.00000000 0.00000000 1.36465500
C                1.15070384 0.00000000 2.11931925
N                2.30480736 -0.00008785 1.37140975
C                2.41547920 -0.00075299 -0.01959838
C                1.14870746 -0.00010037 -0.71535061
O                1.14512363 -0.00012552 3.34430053
O                3.52800075 -0.00142942 -0.54462968
H                -0.88373480 -0.00105545 1.88079866
H                3.18067165 -0.00029975 1.90385985
H                1.14266525 -0.00021944 -1.80063679
H                -0.98381852 -0.00005151 -0.46297083
O                -1.71731238 -0.03257604 3.53522498
H                -2.06391519 0.85534352 3.73545649
H                -0.81643605 -0.02147590 3.91007894
O                6.00412401 -0.57153468 0.55339165
H                5.16432128 -0.37935761 0.08011370
H                6.58784663 0.17079297 0.31566955
$end